Luận án Thiết kế, tổng hợp và ứng dụng các sensor huỳnh quang từ dẫn xuất của dimethylaminocinnamaldehyde và dansyl

Sự chuyển dịch năng lượng cộng hưởng Forster (FRET) là một tương tác phụ thuộc vào khoảng cách giữa các trạng thái kích thích electron của hai fluorophore, trong đó một fluorophore “cho” (donor) ở trạng thái electron bị kích thích, có thể chuyển năng lượng kích thích cho một fluorophore “nhận” (acceptor) gần đó, dưới hình thức không phát xạ (Hình 4.PL1), thông qua tương tác lưỡng cực - lưỡng cực tầm xa (long-range dipole-dipole interactions). Lý thuyết hỗ trợ quá trình chuyển giao năng lượng dựa trên khái niệm về xem xét một fluorophore ở trạng thái kích thích như một lưỡng cực dao động có thể trải qua một cuộc trao đổi năng lượng với một lưỡng cực thứ hai có một tần số cộng hưởng tương tự. Trong quá trình FRET, đầu tiên fluorophore “cho” hấp thụ năng lượng kích thích của ánh sáng tới và chuyển năng lượng kích thích đến một fluorophore “nhận” gần đó.

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.0709094055 -2.9640338978 -1.0544413337 H 0.6945194240 -2.3582605511 -1.5083217065 H -0.1619224157 -0.1454659088 -0.9967329547 H 1.7771370135 3.8817572147 0.9647424455 H 4.2407013230 3.3650069498 1.1480024490 P17 H 5.0655535654 1.0941252464 0.5637943725 H 5.3674656275 -2.2630312133 -1.8254225295 H 6.6872280164 -2.3516507123 -0.6400524921 H 5.2884841713 -3.4392180428 -0.4824331456 H 4.8466941957 -0.6656191734 2.0521832541 H 5.0931715340 -2.4191762628 1.9129706981 H 6.4374206600 -1.2949115250 1.5710070621 N -6.2896012086 -2.2536540748 0.6955987641 C -5.8823638632 -2.0797992112 -0.7199888030 C -5.1361653957 -0.7387219869 -0.8743537760 N -4.0549701007 -0.7157699498 0.1710857185 C -3.3776682745 0.6099889085 0.3726262462 C -2.1052569010 0.4261881693 1.2396249274 N -1.3429238358 1.6650378541 1.4636001066 H -7.1839108814 -1.8330708983 0.9378651638 H -6.2161790217 -3.2071268937 1.0400512596 H -6.7273713068 -2.1067221803 -1.4230521993 H -5.1906010124 -2.8857672721 -0.9893318332 H -4.6624998740 -0.6617981737 -1.8572033495 H -5.8042770846 0.1176360404 -0.7185956167 H -4.5044489196 -1.0875703398 1.0274661536 H -3.0826860388 0.9953585476 -0.6071613649 H -4.0846623412 1.3116759987 0.8350280249 H -2.3612505785 0.0445229297 2.2385659608 H -1.4597117093 -0.3235135115 0.7727897259 H -3.3025855771 -1.4574697405 -0.1741482215 H -1.7696985323 2.4037090273 2.0276580705 Cl -2.1880538803 -2.6719853352 -0.9800899446 P18 Phụ lục 10: Tọa độ XYZ của hình học bền sản phẩm C tại DFT/B3LYP/LanL2DZ C 4.6334016575 1.6692099145 1.1069613736 C 3.3742622628 1.7309562609 1.7607798352 C 2.3550969315 0.8381999962 1.4593676459 C 2.5951897924 -0.2049373772 0.5093479946 C 3.8967284605 -0.3257089706 0.1126835830 C 4.9057575306 0.6813330524 0.1546390649 C 1.6279533856 -1.1915796730 0.1357455081 C 1.8882222042 -2.2702161597 -0.6875056646 C 3.2050228632 -2.4232472875 -1.2012187625 C 4.1737965877 -1.4671207456 -0.9263349215 N 6.1545459287 0.6141428471 -0.5216018851 C 7.3254977698 1.2248811656 0.1250525550 C 6.1661447024 0.7774316258 -1.9935314538 S -0.1505184400 -1.0968101889 0.7424816380 O -0.9321048942 -2.4369109009 0.2448124543 O -0.2564637442 -0.7062854436 2.3277591265 H 5.3815452697 2.4197582847 1.3406846196 H 3.2050567118 2.5077866791 2.5025039818 H 1.4125244454 0.8793303106 1.9955660528 H 1.1008961623 -2.9838196837 -0.9128892588 H 3.4453476991 -3.2918450768 -1.8068931239 P19 H 5.1843092527 -1.5994139363 -1.2974258598 H 7.3553134609 0.9537299996 1.1849925713 H 8.2338439931 0.8380578385 -0.3526404740 H 7.3467385331 2.3279972588 0.0412248544 H 5.2467839047 0.3895482478 -2.4362274631 H 6.2539201466 1.8419920274 -2.2765391808 H 7.0171983308 0.2362598455 -2.4267579522 N -6.7001865039 0.3307200013 1.0085438219 C -6.6615458565 -0.9391449626 0.1925763448 C -5.6296667835 -0.7215634606 -0.953935348 N -4.5426410614 0.1764626211 -0.4945386731 C -3.1569761031 -0.2479300084 -0.7828991138 C -2.1794022506 0.6631161921 -0.0183779272 N -0.7650313598 0.2772063227 -0.2844000758 H -6.9962415698 1.1779669586 0.3362330279 H -7.2887400712 0.2667466601 1.8420014433 H -7.6621173045 -1.1357920191 -0.2033538618 H -6.3585734072 -1.7605646028 0.8516500744 H -5.2218184576 -1.6967218370 -1.2416076835 H -6.1464400662 -0.2881550938 -1.8176013817 H -4.7511666640 1.1331662689 -0.8083496702 H -3.0196874861 -1.2818496596 -0.4500196328 H -2.9081504785 -0.2106769066 -1.8571223634 H -2.2828963858 1.6992792092 -0.3690959525 H -2.4201418753 0.6516007659 1.0556891377 H -0.0948788268 1.0500945833 -0.2023360181 Cl -6.9736543803 2.4402439320 -0.9968615448 H -5.7073646563 0.5341108928 1.2307579193 P20 Phụ lục 11: Tọa độ XYZ của hình học bền sản phẩm D tại DFT/B3LYP/LanL2DZ C 2.4994581919 -2.6055928223 -1.8807106982 C 1.2271551262 -2.2251859002 -2.3789811950 C 0.5817532290 -1.0775421161 -1.9355196274 C 1.2459127254 -0.2121296836 -1.0117366358 C 2.5870594941 -0.5335978068 -0.5722464238 C 3.1732231974 -1.8053433930 -0.9509789013 C 0.7126936319 1.0131218945 -0.4929457530 C 1.4203126989 1.9223481629 0.2754846300 C 2.7771889719 1.6389584876 0.5679706624 C 3.3305152692 0.4294893760 0.1722022848 N 4.4188157556 -2.1846059429 -0.3937021798 C 5.2459022034 -3.1538361223 -1.1253986075 C 4.5192401828 -2.3352944411 1.0787492596 S -1.0875403612 1.4936931577 -0.7197255440 O -1.2492246133 3.0664689439 -0.3468367928 O -1.7656544193 0.9127338074 -2.0802988565 H 2.9305442132 -3.5475644554 -2.2032394545 H 0.7342388910 -2.8673479248 -3.1051536617 H -0.3914336566 -0.8086810702 -2.3294284006 H 0.9508083270 2.8325557685 0.6334732467 H 3.3644592623 2.3606676414 1.1265018136 P21 H 4.3681216515 0.2110800425 0.3995259694 H 5.2826871295 -2.8957745544 -2.1886802972 H 6.2676310411 -3.1160484912 -0.7288707323 H 4.8866121217 -4.1954461704 -1.0259483054 H 3.7728588302 -1.7220385553 1.5866574765 H 4.3468359590 -3.3842750207 1.3763192684 H 5.5171707103 -2.0383769323 1.4268239397 N -1.9808573972 0.5312907455 0.8008633040 H -1.1250700928 0.3171356005 1.5515469369 Cl -0.0324135940 -0.2295152543 2.7944495052 C -2.4295845281 -0.8471014160 0.3799668899 H -1.5989368220 -1.2714464179 -0.1930843799 H -2.4720805562 -1.4117901602 1.3218944014 C -2.9254503899 1.4722289475 1.5070729881 H -3.3223049390 0.9072963270 2.3583062320 H -2.3027915827 2.2801053750 1.9031800287 C -4.0880978977 2.0743313082 0.6849172979 H -3.7460494893 2.3246651951 -0.3315247978 H -4.8809808598 1.3270572178 0.6084704102 N -4.5946043496 3.2429899282 1.4132792172 H -4.0525621863 4.0942054944 1.3037656953 H -5.5963458250 3.3901979836 1.3820085801 C -3.7389504334 -1.0122852690 -0.4106846308 H -3.8477964914 -0.2036929161 -1.1387608635 H -3.6210360543 -1.9430655145 -0.9970645175 N -4.9165820147 -1.0392189656 0.4774571700 H -5.8090337651 -0.9940795345 -0.0083878325 H -4.9022306616 -1.7848977327 1.1704697349 P22 Phụ lục 12: Tọa độ XYZ của hình học bền sản phẩm E tại DFT/B3LYP/LanL2DZ C -3.5160444025 -2.2335846267 1.6151585751 C -2.5340538907 -1.4450358648 2.2711113300 C -1.6523086426 -0.6430227248 1.5600090114 C -1.7704914960 -0.5621469501 0.1391208152 C -2.8088444687 -1.3084628639 -0.5408185263 C -3.6499886217 -2.2100829409 0.2231599053 C -0.9468278034 0.2571776567 -0.6970987678 C -1.1355783704 0.4388311014 -2.0559408498 C -2.2195806136 -0.2356200195 -2.6789495495 C -3.0249201779 -1.0891127509 -1.9355413185 N -4.6132503146 -3.0065872912 -0.4530246689 C -5.7990107082 -3.4453632836 0.2985383915 C -4.1338918781 -4.0291823121 -1.4113544464 S 0.4768738538 1.2435949306 0.0185064947 O 1.0990873118 2.1620973899 -1.1983866121 O 0.0930286860 2.0509951401 1.3911768639 H -4.1503823601 -2.8819389884 2.2107799581 H -2.4626020095 -1.4905874509 3.3549424996 H -0.9113208526 -0.0479063082 2.0798530230 H -0.4825073474 1.1033905830 -2.6136924642 H -2.4167092478 -0.0698301800 -3.7334954033 P23 H -3.8731157214 -1.5755867955 -2.4048353348 H -6.2088156816 -2.6116667805 0.8771349866 H -6.5647021401 -3.7767473472 -0.4131739928 H -5.5944305782 -4.2873579999 0.9863861922 H -3.2031161296 -3.7129198235 -1.8862210688 H -3.9435320778 -4.9925928157 -0.9050577141 H -4.8855311993 -4.1960628484 -2.1936081193 N 1.6857237807 0.0205598952 0.5396889619 C 2.1434013139 -0.9444129738 -0.4909503913 C 3.1788964586 -0.4527802750 -1.5381307740 N 3.4214896162 -1.5338618914 -2.5034566534 H 2.5509679932 -1.7997477285 0.0660742913 H 1.2700691432 -1.3193685122 -1.0362317149 H 2.7656454174 0.4118301145 -2.0685186782 H 4.0996302495 -0.1149503792 -1.0325051595 H 3.5920917484 -1.2420917183 -3.4593617950 H 4.0486195470 -2.2708663258 -2.1966748609 C 2.5566834160 0.4676348650 1.6554269551 H 3.0910330141 -0.4322691015 1.9864791027 H 1.9090077812 0.7839584584 2.4805734659 C 3.6014006532 1.5698728081 1.3703428859 H 4.2106166438 1.7370788441 2.2658085773 H 4.2874194864 1.2937858104 0.5666176081 N 3.0179548555 2.9106021890 1.0055090331 H 2.2442248341 3.1704679117 1.6290521977 H 2.6529757441 2.9320799537 0.0408517621 H 3.9002576796 3.6418988177 1.1351302840 Cl 5.4465191912 4.3883822411 1.5058676614 P24 Phụ lục 13: Tọa độ XYZ của hình học bền sản phẩm P1 tại DFT/B3LYP/LanL2DZ C 2.9523631471 -2.0339733174 -0.6560056786 C 1.5385474616 -2.1805596035 -0.6431242931 C 0.6954210825 -1.1032732856 -0.8721721396 C 1.2569186534 0.1734428452 -1.1856127119 C 2.6944658428 0.3240576891 -1.2678384226 C 3.5458188542 -0.7993073504 -0.9302492882 C 0.4845033859 1.3429512223 -1.4770028374 C 1.0225631581 2.5473622138 -1.8927888117 C 2.4329557426 2.6438795233 -2.0455703573 C 3.2409911477 1.5595982344 -1.7327685665 N 4.9610750750 -0.6228334081 -0.9262902070 C 5.8006415444 -1.8037735807 -1.1753855317 C 5.5378290839 0.2795130591 0.0959846310 S -1.3948565475 1.3453935097 -1.3429630364 O -1.8995359628 2.8073917820 -1.8682718819 O -2.0648472766 -0.0008364479 -1.9758150340 H 3.5711859807 -2.894968060 -0.4234475815 H 1.1138179907 -3.158023838 -0.4275111323 H -0.3799635661 -1.2320702156 -0.8566897365 H 0.3669697794 3.3828016438 -2.1210985743 P25 H 2.8685288682 3.5664062673 -2.4179181595 H 4.3137324470 1.6201140472 -1.8824780640 H 5.4068706970 -2.3732136140 -2.0231472257 H 6.8146684605 -1.4700113462 -1.4279211506 H 5.8789924744 -2.4796642531 -0.3020755640 H 4.8646962755 1.1146523120 0.3003721462 H 5.7165414989 -0.2512814740 1.0494539534 H 6.4960295038 0.6829022013 -0.2564678109 N -5.5969451346 -2.9221472525 3.4930937328 C -5.3367938466 -1.8044408274 4.4244217681 C -3.9760630930 -1.1546038144 4.1174262135 N -3.9764731678 -0.6344490907 2.7440237347 C -2.6992647030 -0.0983802218 2.2580483955 C -2.9162197228 0.6091242319 0.9053699119 N -1.6210524992 1.1810117427 0.4515855371 H -5.0415947984 -3.7572049652 3.6621984616 H -6.5764377063 -3.1330537209 3.3285543320 H -5.3612772856 -2.1060557041 5.4875796587 H -6.1190685989 -1.0511039647 4.2722838483 H -3.8033774556 -0.3284091496 4.8232775925 H -3.1714717628 -1.9028475893 4.2937096501 H -4.3965015482 -1.3240379752 2.1171653010 H -2.3264400729 0.6283240680 2.9955178990 H -1.9064261835 -0.8615616160 2.1334244438 H -3.2393060300 -0.1162523183 0.1491611305 H -3.7019636308 1.3692732521 1.0092339190 H -1.3697310093 2.0757711384 0.8836433012 P26 Phụ lục 14: Tọa độ XYZ của hình học bền sản phẩm P2 tại DFT/B3LYP/LanL2DZ C -3.2249954911 -1.9390367288 -0.9475627295 C -1.9028593462 -2.4522999153 -1.0388049623 C -0.8313173934 -1.8049797776 -0.4413373627 C -1.0638157376 -0.6249025950 0.3314105712 C -2.4142176903 -0.1274976411 0.4894757509 C -3.4973253206 -0.7751116603 -0.2240253663 C -0.0401840051 0.1046815493 1.0169082693 C -0.2811988510 1.1716493909 1.8626490930 C -1.6256526866 1.5847261975 2.0705152720 C -2.6586779623 0.9524522893 1.3924673177 N -4.8123497087 -0.2317111733 -0.1348304983 C -5.9480535633 -1.1460932779 -0.3245954052 C -5.0489755957 1.1018092194 -0.7327893611 S 1.7776003402 -0.3739078865 0.8602283287 O 2.5909099680 0.6314892960 1.8711906087 O 1.9843492974 -1.9854248518 1.0378777298 H -4.0248324071 -2.4531105878 -1.4711845286 H -1.7307976012 -3.3633758821 -1.6067813518 H 0.1692586760 -2.2122366617 -0.5184422893 H 0.5481073771 1.6570149587 2.3684559600 P27 H -1.8355678741 2.3895144769 2.7687660893 H -3.6874948055 1.2434540224 1.5753051407 H -5.7862393052 -2.0695474123 0.2402927823 H -6.8569383183 -0.6652310628 0.0576664382 H -6.1289687005 -1.4082256218 -1.3848060824 H -4.1675564144 1.7372215963 -0.6255202907 H -5.2812978931 1.0251398780 -1.8110497693 H -5.8946235980 1.5926657630 -0.2338859028 N 2.1408620270 -0.0162843557 -0.8634125945 C 1.9375380898 1.3851352916 -1.2956934485 C 2.9694259899 2.4496617434 -0.8315187411 N 2.5554327974 3.7657509456 -1.3424949536 H 1.9086847447 1.3517025492 -2.3941075823 H 0.9467016076 1.7214931451 -0.9686528651 H 2.9770812361 2.4782520917 0.2626821829 H 3.9832560671 2.1605177932 -1.1543228502 H 2.7506670693 4.5561518906 -0.7384245872 H 2.7652139835 3.9495704960 -2.3185794880 C 3.1159841449 -0.9203957596 -1.5183125828 H 2.9315829441 -0.8220387924 -2.5990098368 H 2.8555911514 -1.9446533414 -1.2263867882 C 4.6240435157 -0.6809944867 -1.2057304220 H 5.1906738114 -1.4230433101 -1.7882826704 H 4.9341446618 0.3051377348 -1.5722382871 N 5.0052843196 -0.7946242789 0.2050108052 H 4.8005645301 -1.6972647786 0.6273650579 H 4.7061948624 -0.0298393132 0.8066968844 P28 Phụ lục 15: Tọa độ XYZ của hình học bền ion OH- tại DFT/B3LYP/LanL2DZ O -0.1116105727 0.0000000000 0.0000000000 H 0.8928845812 0.0000000000 0.0000000000 Phụ lục 16: Tọa độ XYZ của hình học bền ion Cl- tại DFT/B3LYP/LanL2DZ Cl 0.0000000000 0.0000000000 0.0000000000 Phụ lục 17: Tọa độ XYZ của hình học bền ion H2O tại DFT/B3LYP/LanL2DZ O -0.0646379402 -0.0914605701 0.0000000000 H 0.9121933836 -0.0961059457 0.0000000000 H -0.3950898623 0.8277905064 0.0000000000 P29 Phụ lục 18: Tọa độ XYZ của hình học bền DT tại DFT/B3LYP/LanL2DZ C -4.8889967508 -1.3792133636 -0.9348100474 C -3.6611643449 -1.1879191300 -0.2454050736 C -3.0671088261 0.0624466198 -0.1561976907 C -3.7288442260 1.1966223750 -0.7204800121 C -5.0115001571 1.0288382576 -1.3706554786 C -5.5581895172 -0.3047074062 -1.5263905074 C -3.2292107263 2.5365056164 -0.6541100368 C -3.9207757599 3.6492944413 -1.0975424270 C -5.2147081553 3.4645946498 -1.6568852185 C -5.7362456890 2.1854456875 -1.7927379362 N -6.7800104189 -0.4769522560 -2.2402038697 C -7.6126994867 -1.6419033730 -1.9059486331 C -6.7802862304 -0.1743686722 -3.6895037462 S -1.5424075689 2.9268620517 0.0871389437 O -1.3898702665 4.5526498965 0.0790752006 O -1.2672974925 2.1061823826 1.4706259472 H -5.2917236823 -2.3835687645 -1.0197792622 H -3.1704714945 -2.0488187235 0.2021089908 H -2.1308461322 0.1904098184 0.3731832627 H -3.4841006131 4.6377985381 -0.9884058109 H -5.7925019452 4.3308868606 -1.9651128035 P30 H -6.7375297341 2.0463230925 -2.1861967048 H -7.6865003034 -1.7520894961 -0.8195234116 H -8.6223256639 -1.4805588459 -2.3034701280 H -7.2329535524 -2.5903016971 -2.3320877279 H -6.1055184448 0.6544992993 -3.9130269376 H -6.4519496363 -1.0468883360 -4.2838541273 H -7.7913096720 0.1017587237 -4.0159243241 N 4.8805499131 -1.6356198863 0.1100425659 C 4.7406056550 -1.2778176613 -1.3129462300 C 3.2781599356 -1.0637340629 -1.7457353627 N 2.6402144390 0.0012352115 -0.9420943983 C 1.3408337958 0.4837299567 -1.4470941843 C 0.8908189423 1.7054069076 -0.6219783011 N -0.4224176033 2.1746409133 -1.1311934806 H 5.0027896088 -0.8681166877 0.7633576784 H 5.1845024331 -2.0787900724 -1.9127612047 H 5.3009294602 -0.3488468566 -1.4717351814 H 3.2838841862 -0.7439455607 -2.7970342452 H 2.7409914828 -2.0266756414 -1.6949824361 H 2.5727246008 -0.2744817151 0.0397316555 H 1.4712915536 0.7752326605 -2.4987325355 H 0.5378269047 -0.2757365998 -1.4184641946 H 0.7515056145 1.4181083540 0.4277265562 H 1.6621978012 2.4862908948 -0.6614442874 H -0.3802161737 2.7944710816 -1.9457117776 C 4.8204749346 -2.9107941223 0.5971718990 N 4.9838789441 -3.0661924263 1.9665533840 H 4.8032599463 -4.0115987067 2.2869998327 S 4.5279940246 -4.3131439826 -0.3892646294 C 5.3381655583 -2.0840276520 2.9468076044 P31 C 6.4293731777 -1.2051148644 2.7537250780 C 4.6106251927 -2.0366871663 4.1569277127 C 6.7637852771 -0.2727135607 3.7524653742 H 7.0322170809 -1.2786321772 1.8527281945 C 4.9657444546 -1.1163156059 5.1583077631 H 3.7685019271 -2.7094587200 4.3014684350 C 6.0363434353 -0.2231027496 4.9571585113 H 7.6040522104 0.3993062729 3.5961120890 H 4.4001870727 -1.0880778522 6.0862887371 H 6.3023340907 0.4947819041 5.7283557082 Phụ lục 19: Tọa độ XYZ của hình học bền DT-1 tại DFT/B3LYP/LanL2DZ C -2.1301863186 3.6464413950 -1.2963483429 C -1.1103993060 2.7558515852 -1.7250157123 C -1.2804551805 1.3796443740 -1.6728300259 C -2.5297495448 0.8403800187 -1.2347544376 C -3.6065262709 1.7369107386 -0.8682205019 C -3.3610640305 3.1660665061 -0.8395612777 C -2.8322288225 -0.5584208268 -1.1771755417 C -4.0834941742 -1.0738243810 -0.8895543372 C -5.1459144336 -0.1672440424 -0.6258856064 C -4.9033563354 1.1991779705 -0.6050287477 C -4.3851971741 5.4247362573 -0.8898658344 C -4.8211347019 3.9455365962 1.0211097685 P32 S -1.5223612167 -1.8810198206 -1.4825937286 N -0.5501703567 -1.8622401207 0.0522201798 O -2.3079963863 -3.3077411613 -1.5799842036 O -0.4676004107 -1.4569395849 -2.6555379682 C 0.9216473950 -1.9932678749 -0.0843865751 C 1.5919105749 -0.6547843201 0.3056402159 N 3.0490160768 -0.6411161660 0.0107311807 C 3.4513752261 0.1414224089 -1.1865216379 C 3.0945183911 -0.5416539973 -2.5285219940 N 3.5613774783 0.3164785268 -3.6313737858 H -1.9333975604 4.7135991979 -1.3073566352 H -0.1703703918 3.1660428109 -2.0859721560 H -0.4996847825 0.7153695883 -2.0230121558 H -4.2447098948 -2.1477925096 -0.8988582313 H -6.1455578736 -0.5527229595 -0.4492117019 H -5.7201206549 1.8921349499 -0.4344237074 H -4.2000480027 5.4370494194 -1.9684688938 H -5.3707130934 5.8700144852 -0.7064971020 H -3.6308031057 6.0652098289 -0.3944227974 H -4.7481352466 2.9176503293 1.3818217690 H -4.1934681817 4.5780292707 1.6751211724 H -5.8628078996 4.2768810460 1.1212924767 H -1.0027863170 -2.4945560273 0.7160536194 H 1.2676445847 -2.8024170341 0.5676219585 H 1.1866001782 -2.2518138455 -1.1155044857 H 1.1343681969 0.1456570789 -0.2809283868 H 1.3893324983 -0.4373453399 1.3567035453 H 2.9560516316 1.1190678481 -1.1434850262 H 4.5330229653 0.2963667923 -1.1407095114 H 3.5368879165 -1.5514900655 -2.5346934019 P33 H 2.0076678306 -0.6529567779 -2.6229077616 H 3.0447275588 0.2131729364 -4.4995238597 N -4.3912610217 4.0408512619 -0.3926965475 C 3.9395569390 -1.4888841189 0.6186994863 N 3.5679124929 -2.0500053970 1.8516477448 H 4.1214175356 -2.8760192305 2.0615485892 S 5.4693643704 -1.9589459717 -0.0619111616 C 3.0324174978 -1.3900677416 3.0023238331 C 3.0559678756 0.0147111705 3.1554872056 C 2.5214841882 -2.1940918522 4.0473803944 C 2.5624411830 0.5985592881 4.3351962868 H 3.4754763397 0.6380743414 2.3715009636 C 2.0426774285 -1.6009891120 5.2277213031 H 2.5020243529 -3.2759287803 3.9310806953 C 2.0537083782 -0.2002634895 5.3774809200 H 2.5890901492 1.6803826057 4.4431503675 H 1.6575468773 -2.2317797485 6.0254149821 H 1.6795083431 0.2579767341 6.2890251721 H 4.5678445689 0.3055856518 -3.7760183301 Phụ lục 20: Tọa độ XYZ của hình học bền DT-2 tại DFT/B3LYP/LanL2DZ C -3.6855293254 -2.3413692520 -1.0347521698 C -2.3368074327 -2.6155586526 -0.6866313236 P34 C -1.5884976934 -1.7260131660 0.0710740234 C -2.1996074240 -0.5339036792 0.5641642697 C -3.5921951706 -0.2673232447 0.2671639754 C -4.3168483524 -1.1697673750 -0.6063475834 C -1.5416136459 0.4395074390 1.3809459492 C -2.1585878153 1.5435938975 1.9433933552 C -3.5475867142 1.7279896862 1.7098512883 C -4.2368639609 0.8450415659 0.8885801664 N -5.6569753690 -0.8594374690 -0.9699404291 C -6.5487368313 -1.9726077145 -1.3295604688 C -5.8904000327 0.3466644827 -1.7983189634 S 0.2857078336 0.2844998429 1.8127814545 O 0.6686570722 1.5689924623 2.7289281542 O 0.6230168303 -1.2041318204 2.4109833857 H -4.2152498016 -3.0426677215 -1.6711365390 H -1.8751065060 -3.5310974517 -1.0470295115 H -0.5592723666 -1.9604194295 0.3112862522 H -1.5913462369 2.2308825550 2.5640149986 H -4.0634102054 2.5567496454 2.1850624909 H -5.3039052320 0.9675995407 0.7370793517 H -6.4394712661 -2.7906826330 -0.6107378797 H -7.5864367717 -1.6196192635 -1.2912845975 H -6.3669638086 -2.3685808836 -2.3466486892 H -5.1675651097 1.1293414882 -1.5599464893 H -5.7952630517 0.1171338703 -2.8749977695 H -6.9001364707 0.7372189770 -1.6180963830 C 2.0081051068 -0.5209045285 -0.4539511382 N 1.1770857231 0.4499443896 0.1571565980 N 2.2670610209 -1.6340477783 0.2937177997 H 1.8340293558 -1.6524788390 1.2283661473 P35 C 3.0030493303 -2.8271746651 0.0218054149 C 3.8002562611 -3.0762506469 -1.1174226060 C 2.9097871459 -3.8205600248 1.0315547859 C 4.4806598275 -4.3036638384 -1.2325152418 H 3.8878958664 -2.3291485191 -1.8932559730 C 3.5947940357 -5.0366351798 0.9038090013 H 2.3003619010 -3.6328302625 1.9138630845 C 4.3867860712 -5.2893510270 -0.2343231568 H 5.0917873525 -4.4818276101 -2.1144297671 H 3.5103224884 -5.7832103485 1.6897447310 H 4.9193074823 -6.2313995019 -0.3368000776 S 2.5752035452 -0.1962615050 -2.0567814862 C 0.9752532288 1.8245681122 0.3923751080 H 0.0605338560 2.2332629735 0.0541816225 H 0.8138003569 1.7504649627 -1.4691880160 C 2.1564432405 2.774250996 -0.1011769703 H 2.3828938604 2.7498770172 0.9796442111 H 3.0376829703 2.4083391972 -0.6392674421 N 1.8166639344 4.1141393457 -0.6006541938 H 1.1601739258 4.6203985742 -0.0035171803 C 2.9456946694 4.9915574641 -0.9413133234 H 3.6771626823 5.0936711805 -0.1098291126 H 3.4914657674 4.5684627803 -1.7965679673 C 2.4234341795 6.3889482206 -1.3160524785 H 3.2709726657 7.0085813417 -1.6627254000 H 1.7214462213 6.2831500716 -2.1521579706 N 1.6879892875 6.9850189420 -0.1790555869 H 2.2740101822 7.2411486701 0.6126151126 H 1.0336022456 7.7214258473 -0.4277125491 P36 Phụ lục 21: Tọa độ XYZ của hình học bền DG tại DFT/B3LYP/LanL2DZ C -3.4944694700 0.1934895164 2.6415659190 C -2.2401566858 0.6148003956 2.1256893108 C -1.6027605407 -0.0818393893 1.1088965439 C -2.2453013408 -1.2144971820 0.5226774437 C -3.5574530190 -1.6146921705 0.9886911360 C -4.1495797103 -0.9254141367 2.1188871335 C -1.7069289225 -1.9831429634 -0.5588482734 C -2.3875491338 -2.9931688830 -1.2173069000 C -3.7084601202 -3.3034970647 -0.7960067166 C -4.2674006872 -2.6342637026 0.2845275984 N -5.3978642767 -1.3757527369 2.6321451267 C -6.2523081196 -0.3995746531 3.3250541672 C -5.4551846435 -2.7215965576 3.2472751042 S 0.0254444225 -1.6883550074 -1.2324917415 N 1.0974172041 -2.3009489347 0.1018378933 O 0.1913625442 -2.6054339942 -2.5690082985 O 0.4109806177 -0.1013081965 -1.3388726894 C 2.4826354099 -1.7413328739 0.0784046965 C 2.6017479738 -0.5193594201 1.0239080700 N 3.7957769107 0.2732373642 0.7449356384 H -3.9314936332 0.7414925189 3.4700021645 H -1.7634582000 1.4931171522 2.5536243273 P37 H -0.6499309766 0.2588246068 0.7246820985 H -1.9244130567 -3.5078528778 -2.0541501335 H -4.2766880216 -4.0577788960 -1.3316996298 H -5.2880839959 -2.8465993202 0.5838312183 H -6.2922713711 0.5357600317 2.7581985242 H -7.2696779847 -0.8041917535 3.3897080998 H -5.9152723501 -0.1749600791 4.3547780240 H -4.7546813492 -3.4029229859 2.7601504268 H -5.1966935470 -2.6829319307 4.3211169510 H -6.4670689783 -3.1363973954 3.1532759875 H 1.0406892866 -3.3242402777 0.0969738565 H 3.1576633061 -2.5444550089 0.3983288940 H 2.7907740041 -1.4488135786 -0.9339081058 H 1.6962906164 0.0905747714 0.9221306520 H 2.6290610356 -0.8675460018 2.0642528934 C 4.9277739380 0.3451379466 1.6980936544 H 5.5147078255 -0.5814071894 1.7027558188 H 4.5605361386 0.5272450800 2.7219807521 C 5.7386465309 1.5641392578 1.1417262625 H 6.6580475766 1.2305433206 0.6410232264 H 6.0268872083 2.2634710913 1.9351372324 N 4.8556054591 2.2409132971 0.1505011735 C 3.8088003933 1.4678428389 -0.0292470702 N 2.7528606708 1.6905247737 -0.8913164177 H 2.0426025510 0.9641473833 -0.9831921648 C 2.5393756448 2.8183748887 -1.7288567572 C 1.3632965962 2.8117949922 -2.5211282484 C 3.4266893541 3.9177731170 -1.8018726916 C 1.0814526068 3.8906218544 -3.3722357580 H 0.6859201328 1.9621417633 -2.4664670037 P38 C 3.1247727533 4.9914722888 -2.6599012141 H 4.324929216 3.9063461927 -1.1973045274 C 1.9591111175 4.9916477486 -3.4486609865 H 0.1768260386 3.8703225358 -3.9765131605 H 3.8130283724 5.8330539385 -2.7108365940 H 1.7388427737 5.8265631179 -4.1096825035 Phụ lục 22: Tọa độ XYZ của hình học bền DG-1 tại DFT/B3LYP/LanL2DZ C 1.3260055633 -2.6053285194 1.0923574003 N 1.4422825480 -1.4216342091 0.2330001556 C 2.3511823055 -0.3807865446 0.4757905690 N 3.0513135014 -0.1247998902 1.5428764215 C 2.9545446043 -0.7350444464 2.8688783715 C 1.5976990300 -0.5248116573 3.6102388024 N 0.4083732787 -1.0433063301 2.9347127300 C 0.4346099177 -2.3922607984 2.3794188054 N 2.5633287631 0.5380554098 -0.5936648351 S 0.1765159181 -1.3706548951 -1.1944445402 C -1.4233270534 -0.9202550426 -0.2651383505 O -0.0524322833 -2.9855531013 -1.4661640340 O 1.6066864829 0.7465794792 -2.8934122611 C -2.3031435899 -1.9632011197 -0.0413731225 C -3.5195200921 -1.7040447990 0.6481895843 P39 C -3.8368773519 -0.4101885064 1.0402164429 C -2.9705262091 0.6899915988 0.7555583055 C -1.6986527842 0.4341321567 0.1136978103 C -3.3146461999 2.0466388013 1.1325540695 C -2.3613706529 3.0554204083 0.9643807237 C -1.1024071717 2.7819478189 0.3640334952 C -0.7756571556 1.5095874154 -0.0826842767 N -4.5980434174 2.3111838956 1.6949523847 C -4.7322435043 3.4731219026 2.5850874958 C -5.7829421424 2.1194266200 0.8283478858 H 0.8849538190 -3.4020295203 0.4750954482 H 2.3378988070 -2.9334009160 1.3511281437 H 3.7382054417 -0.2762750999 3.4867024266 H 3.1772195925 -1.8127583328 2.8498049043 H 1.4461243755 0.5487676676 3.7793991827 H 1.6996110600 -0.9987787608 4.6003307446 H -0.0651499045 -0.3676982821 2.3428465332 H -0.5955566435 -2.6738873818 2.1374074743 H 0.7835818193 -3.0926215923 3.1522250104 H -2.0382830556 -2.9599142899 -0.3862797995 H -4.1923940813 -2.5264824536 0.8750685677 H -4.7424842108 -0.2196352738 1.6061317436 H -2.5915200984 4.0745953175 1.2589015949 H -0.3980182838 3.5987115853 0.2253925814 H 0.1726082615 1.3391546656 -0.5832604019 H -3.8985792841 3.5028402021 3.2937959301 H -4.7709573585 4.4388295328 2.0449364520 H -5.6638311606 3.3753413924 3.1561885070 H -5.6254074804 1.2927897722 0.1328253930 H -6.6653799104 1.8955500255 1.4418465200 P40 H -5.9973310067 3.0257678852 0.2323206641 C 2.7347521309 0.2467005598 -1.9826299313 C 3.3317622373 -1.0517040550 -2.3842899559 C 2.9630269826 1.4241878075 -2.9168776199 C 3.9757433644 -1.1804820214 -3.5789694336 H 3.2656971246 -1.8823892507 -1.6884817746 C 3.7966664004 1.2180376752 -4.1165679755 H 2.9175884992 2.4283323069 -2.4965595347 C 4.2140921088 -0.0370345111 -4.4571294347 H 4.3917523445 -2.1442879643 -3.8628887869 H 4.0701352721 2.0846028468 -4.7136225299 H 4.7978521491 -0.1929234996 -5.3615366179 H 3.0799684827 1.3392701247 -0.2436713332 Phụ lục 23: Tọa độ XYZ của hình học bền DACA tại DFT/B3LYP/LanL2DZ C 0.8150559542 0.5149108564 -0.1357162599 C 1.3011266703 -0.7469667785 0.2012762452 C 0.4214100860 -1.8405172650 0.4910129672 C -0.9788803395 -1.5624751833 0.4144865306 C -1.4486849501 -0.2922070293 0.0752957302 C -0.5763631518 0.7881276255 -0.2109463655 N 0.9075024719 -3.1048955070 0.8286626768 C 0.0498633376 -4.2560710829 1.1343064518 C 2.3337304897 -3.4396443577 0.9198317222 P41 C -1.1258820733 2.0911067119 -0.5589973971 C -0.4457531360 3.2393453839 -0.8636740419 C -1.1615584437 4.4689531310 -1.1924717762 O -0.6140064316 5.5621361484 -1.4827160944 H 1.5319995028 1.3049280127 -0.3448671942 H 2.3759904262 -0.8782670049 0.2382367171 H -1.7116657864 -2.3339298668 0.6186126395 H -2.5247363594 -0.1296406932 0.0300783387 H -1.0084445205 -4.0124582232 1.0687253841 H 0.2503188449 -5.0806993010 0.4330382527 H 0.2490338420 -4.6229741628 2.1529694860 H 2.9741627331 -2.5898606771 0.6933331410 H 2.5817380807 -3.7876884113 1.9343432884 H 2.5836589793 -4.2473560850 0.2148477827 H -2.2181320149 2.1466268829 -0.5757019219 H 0.6406247120 3.2935567347 -0.8762133826 H -2.2694009502 4.3875700845 -1.1727353532 Phụ lục 24: Tọa độ XYZ của hình học bền DA-1 tại DFT/B3LYP/LanL2DZ C 1.7864664261 0.9569993184 -0.0336190293 C 3.1402426192 1.2847964092 -0.0283357564 C 4.1456572771 0.2741832938 0.1036089608 C 3.7041375069 -1.0785479683 0.2284489035 P42 C 2.3436465758 -1.3874173929 0.2206066208 C 1.3418085655 -0.3885630485 0.0909303408 N 5.4958237901 0.5980898569 0.1094849634 C 6.5075566480 -0.4583944283 0.2428084190 C 5.9241823321 1.9969508422 -0.0224405373 C -0.0585355141 -0.7765355103 0.0895105923 C -1.1581629984 0.0409263843 -0.0188879013 C -2.4926356863 -0.4949172388 -0.0145319333 N -3.5489761898 0.2827011717 -0.1065267062 H 1.0590852804 1.7580909696 -0.1380062373 H 3.4257328721 2.3261740589 -0.1277074766 H 4.4242799611 -1.8826614363 0.3300795227 H 2.0402436635 -2.4288786032 0.3165712451 H 6.3986042836 -1.0078178672 1.1896280882 H 6.4487001820 -1.1837808981 -0.5822140982 H 7.5044638580 -0.0110387753 0.2266289141 H 5.5928838013 2.4362532459 -0.9750862563 H 5.5347377116 2.6202113244 0.7960482476 H 7.0154569282 2.0466620790 0.0082075838 H -0.2478339859 -1.8485416759 0.1850663621 H -1.0670442537 1.1198153827 -0.1185190013 H -2.6088467329 -1.5845815286 0.0677391926 N -5.6151324705 1.9885462261 0.5165859236 H -5.1684983567 2.0255415045 1.4344290608 H -5.0504059030 2.4847325587 -0.1746648860 C -4.8378218716 -0.2657103855 -0.1909313738 N -5.8223769879 0.6438882007 0.1082859749 S -5.2598683381 -1.8775370089 -0.6778457571 H -6.7882841748 0.3552119637 0.0095169285 P43 Phụ lục 25: Tọa độ XYZ của hình học bền DA-2 tại DFT/B3LYP/LanL2DZ C 0.9507415198 2.0861495438 0.2113408505 C 2.1547736568 2.7841166567 0.2589431944 C 3.4091398404 2.1053035602 0.1310322714 C 3.3732801623 0.6883622337 -0.0473944209 C 2.1569312411 0.0067789949 -0.0927496613 C 0.9087204155 0.6745264866 0.0341364687 N 4.6110059261 2.7983642478 0.1795555546 C 5.8842135290 2.0780651209 0.0456782023 C 4.6211256564 4.2550497861 0.3701410025 C -0.3199191414 -0.096900561 -0.0199346545 C -1.6094014994 0.3673410662 0.0853675809 C -2.7734281644 -0.4886574913 0.0307049414 H 0.0239968301 2.6448744261 0.3145976682 H 2.1297326374 3.8593923839 0.3966392628 H 4.2943471477 0.1254188598 -0.1484870773 H 2.1633963474 -1.073614367 -0.2281547196 H 6.0158954843 1.3339276088 0.8450927282 H 5.9562517321 1.5581292511 -0.9210322254 H 6.7121198405 2.7886193992 0.1078130507 H 4.0938189172 4.7754211734 -0.4429940565 H 4.1522260634 4.5437588899 1.3224028769 H 5.6539063031 4.6121010257 0.3826835213 P44 H -0.2110509262 -1.1734315022 -0.1574305466 H -1.8110975189 1.4269254159 0.2263614265 H -3.7506467463 -0.0057881548 0.1601590272 C -3.8602595350 -2.5822705563 -0.0966214689 N -2.7092765116 -1.7885412046 -0.1605534885 S -5.3423938043 -2.2077376482 0.7260178777 N -3.7144718475 -3.7938928936 -0.7296398301 N -2.5701950731 -4.2218096867 -1.4520412927 H -2.4123355693 -3.6343331207 -2.2720544821 H -1.7472748681 -4.2283978899 -0.8477657313 H -4.4799283488 -4.4552333116 -0.6792292069 Phụ lục 26: Tọa độ XYZ của hình học bền DA-3 tại DFT/B3LYP/LanL2DZ C 1.6622616992 1.8512983942 -0.6902173481 C 2.9166080083 2.0849098241 -1.2532364091 C 3.7524581124 1.0030025881 -1.6731207966 C 3.2488349103 -0.3194288312 -1.4917613998 C 1.9893628548 -0.5328766584 -0.9256899340 C 1.1551076163 0.5362631600 -0.5067399884 N 5.0048922388 1.2337342553 -2.2350814121 C 5.8412386520 0.1046857145 -2.6580507120 C 5.4952584445 2.6058516171 -2.4098813134 C -0.1488310357 0.2400930849 0.0767191061 P45 C -1.0782223642 1.1356787071 0.5337491059 C -2.3669105770 0.7856944935 1.1082089513 H 1.0655333588 2.7084060613 -0.3874784471 H 3.2530818531 3.1094536594 -1.3695936580 H 3.8398592066 -1.1775302205 -1.7922841708 H 1.6361176122 -1.5556485122 -0.8019073716 H 6.0855439559 -0.5597894375 -1.8154075245 H 5.3486048212 -0.4991616048 -3.4352401683 H 6.7804021316 0.4818420763 -3.0711210666 H 4.8384643196 3.1929980396 -3.0693892609 H 5.5751400939 3.1359393931 -1.4488345702 H 6.4897971362 2.5816163247 -2.8627464190 H -0.4043537702 -0.8173730564 0.1539901599 H -0.8800587377 2.2046509184 0.4832874610 H -2.9986683383 1.6260489332 1.4276860525 N -2.7847744914 -0.4498960936 1.2527118315 N -4.0381542774 -0.6388150471 1.8171695121 C -4.5469788229 -1.9092589889 2.0018901522 H -4.6247050615 0.1408395040 2.1136680105 S -6.1122501503 -2.1308729375 2.7073321330 N -3.7322306468 -2.9198384076 1.5930842012 H -4.0492605266 -3.870925391 1.7025120207 H -2.8287504013 -2.6991712671 1.1891394104 Phụ lục 27: Tọa độ XYZ của hình học bền DA tại DFT/B3LYP/LanL2DZ P46 C 2.0168805719 0.8476966265 0.0316009906 C 3.3572102055 1.2339876062 0.0448213458 C 4.4073786111 0.2646676961 -0.0013167174 C 4.0260900936 -1.1086397696 -0.0611903234 C 2.6778417754 -1.4759332083 -0.0735473775 C 1.6318372825 -0.5185878142 -0.0279489823 N 5.7456035462 0.6480689053 0.0117619141 C 6.8034241029 -0.3674458726 -0.0363453965 C 6.1063595339 2.0692019262 0.0738934731 C 0.2431838521 -0.9687329358 -0.0438561172 C -0.8848972237 -0.1939893745 -0.0060263818 C -2.2150622940 -0.7573203011 -0.0271480486 N -3.2780401278 0.0117739345 0.0102419620 N -4.5202278997 -0.605075212 -0.0135179132 C -5.6800086844 0.1458104984 0.0233508658 H 1.2555907184 1.6232508046 0.0682746707 H 3.5941705546 2.2913913466 0.0910863840 H 4.7809758813 -1.8863226916 -0.0979454987 H 2.4231383526 -2.5340225563 -0.1197957306 H 6.7521886666 -1.0509293165 0.8248325990 H 6.7469395593 -0.9720877529 -0.9542844360 H 7.7801287556 0.1231568971 -0.0174913507 H 5.7177331189 2.6273283964 -0.7913626295 H 5.7231552657 2.5481908593 0.9876402671 H 7.1949722958 2.1680268638 0.0749646233 H 0.1065358068 -2.0520869883 -0.0916566558 H -0.8283084834 0.8912389008 0.0421099778 H -2.3025615835 -1.852123135 -0.0756135118 H -4.6275886750 -1.6179234704 -0.0582734833 S -7.2258484578 -0.6320776619 -0.0066694235 N -5.4901717469 1.4918268147 0.0826928412 H -6.2991535387 2.0934307037 0.1118750047 H -4.5459147342 1.8622721679 0.0963749336 P47 Phụ lục 28: Thông tin bổ sung dữ liệu phân tích nhiễu xạ tia X đơn tinh thể DA Tinh thể khối của DA dùng để phân tích nhiễu xạ tia X được phát triển bằng cách khuếch tán hơi n-hexane vào dung dịch DA trong ethanol trong 2 ngày. Quá trình phân tích nhiễu xạ tia X được thực hiện trên thiết bị Rigaku R-axis rapid IP diffractometer. Dữ liệu được thu thập trên thiết bị giác kế Bruker SMART D8, với detector APEX CCD, sử dụng bức xạ Mo-Kα, λ= 0,71073 Å (bộ đơn sắc graphite) tại Phòng thí nghiệm của GS. TS. Jong Seung Kim, Khoa Hóa học Trường Đại học Korea, Hàn Quốc. Cấu trúc DA được xây dựng bằng phương pháp trực tiếp (SHELXTL) và sử dụng kỹ thuật bình phương tối thiểu ma trận đầy đủ F2 để hiệu chỉnh. Do GS.TS. Jong Seung Kim, Khoa Hóa học Trường Đại học Korea, Hàn Quốc, và PGS. TS. Dương Tuấn Quang, Khoa Hóa học Trường Đại học Sư phạm, Đại học Huế thực hiện. Các dữ liệu bổ sung được cung cấp trong bảng sau: Empirical formula Formula weight Temperature Wavelength Crystal system, space group Unit cell dimensions Volume Z, Calculated density Absorption coefficient F(000) C12 H16 N4 S 248.35 173(2) K 0.71073 Å Monoclinic, P2/c a=9.6748(19) Å, α= 90 deg. b=8.7282(18) Å, β=91.695(4) deg. c=14.987(3) Å, γ= 90 deg. 1265.0(4) Å3 4, 1.304 Mg/m3 0.240 mm-1 528 P48 Crystal size Theta range for data collection Limiting indices Reflections collected / unique Completeness to theta = 27.47 Absorption correction Max. and min. transmission Refinement method Data / restraints / parameters Goodness-of-fit on F2 Final R indices [I>2sigma(I)] R indices (all data) Largest diff. peak and hole 0.28 x 0.15 x 0.08 mm 2.11 to 27.47 deg. -12<=h<=12, -9<=k<=11, -19<=l<=19 10975 / 2864 [R(int) = 0.0407] 98.5 % Semi-empirical from equivalents 0.9811 and 0.9359 Full-matrix least-squares on F2 2864 / 0 / 156 1.145 R1 = 0.0494, wR2 = 0.1120 R1 = 0.0551, wR2 = 0.1156 0.242 and -0.197 e. Å-3 Phụ lục 29: Tọa độ XYZ của hình học bền S1 tại DFT/B3LYP/LanL2DZ C 5.66101227 -1.47701587 -0.11535983 N 4.51152123 -1.01147686 -0.62908981 N 3.39997186 -1.84042666 -0.44575922 H 3.47006884 -2.73606550 0.04826716 C 2.21484033 -1.49362268 -0.95188243 S 0.81319068 -2.58707583 -0.89994019 N 2.17789769 -0.21077146 -1.56997826 H 1.64600105 -0.21429276 -2.44307816 P49 H 3.13716227 0.15994646 -1.66935117 Ag 0.90762676 1.21549660 -0.30527380 C -5.66101227 1.47701587 0.11535983 N -4.51152123 1.01147686 0.62908981 N -3.39997186 1.84042666 0.44575922 H -3.47006884 2.73606550 -0.04826716 C -2.21484033 1.49362268 0.95188243 S -0.81319068 2.58707583 0.89994019 N -2.17789769 0.21077146 1.56997826 H -1.64600105 0.21429276 2.44307816 H -3.13716227 -0.15994646 1.66935117 Ag -0.90762676 -1.21549660 0.30527380 C -6.87804706 0.77823943 0.24975026 H -6.86202375 -0.15955178 0.79794446 C -8.06311170 1.28299407 -0.29091487 H -7.98877465 2.22808137 -0.83473367 C -9.36999216 0.71738554 -0.21720820 C -10.46230033 1.39283513 -0.85256681 C -9.67375043 -0.50313640 0.47141120 C -11.75617245 0.90240983 -0.81194207 H -10.26835041 2.32238445 -1.38464656 C -10.96111652 -1.00592117 0.52555851 H -8.88154047 -1.05390096 0.97150837 C -12.05620853 -0.32001539 -0.11514182 H -12.54445933 1.45378822 -1.30989535 H -11.14222516 -1.93012897 1.06135496 N -13.33168930 -0.81364855 -0.05991370 C -14.44325441 -0.10402771 -0.72837306 C -13.62796519 -2.06364456 0.67145590 H -15.37031596 -0.65734876 -0.57168769 P50 H -14.57582134 0.90525842 -0.31769633 H -14.27191085 -0.02680096 -1.80974776 H -14.69617382 -2.27513484 0.60532323 H -13.08579993 -2.91590613 0.24157678 H -13.36480415 -1.97502053 1.73340363 C 6.87804706 -0.77823943 -0.24975026 H 6.86202375 0.15955178 -0.79794446 C 8.06311170 -1.28299407 0.29091487 H 7.98877465 -2.22808137 0.83473367 C 9.36999216 -0.71738554 0.21720820 C 10.46230033 -1.39283513 0.85256681 C 9.67375043 0.50313640 -0.47141120 C 11.75617245 -0.90240983 0.81194207 H 10.26835041 -2.32238445 1.38464656 C 10.96111652 1.00592117 -0.52555851 H 8.88154047 1.05390096 -0.97150837 C 12.05620853 0.32001539 0.11514182 H 12.54445933 -1.45378822 1.30989535 H 11.14222516 1.93012897 -1.06135496 N 13.33168930 0.81364855 0.05991370 C 14.44325441 0.10402771 0.72837306 C 13.62796519 2.06364456 -0.67145590 H 15.37031596 0.65734876 0.57168769 H 14.27191085 0.02680096 1.80974776 H 14.57582134 -0.90525842 0.31769633 H 14.69617382 2.27513484 -0.60532323 H 13.36480415 1.97502053 -1.73340363 H 13.08579993 2.91590613 -0.24157678 H -5.67746474 2.43364702 -0.42437890 H 5.67746474 -2.43364702 0.42437890 P51 Phụ lục 30: Tọa độ XYZ của hình học bền S2 tại DFT/B3LYP/LanL2DZ C -3.6469592103 -1.5762270519 -0.2567557301 N -2.4693779257 -0.9272199182 -0.0723372061 N -1.3003675542 -1.7119212841 -0.3456499836 H -1.0255462428 -1.8505815904 -1.3167781729 C -0.3962135865 -1.9976093772 0.6171602215 S 1.2295418059 -2.6223847605 0.1497760231 N -0.7409046932 -1.8211890019 1.9063926772 H -0.0810010203 -2.0714708316 2.6326042259 H -1.6743862865 -1.5151596343 2.1652030770 Ag -2.0178410786 1.1973380524 0.0193368557 C 3.9260597336 2.4532343024 0.4987840985 N 2.7909106848 1.7475077247 0.2558698249 N 1.5856750345 2.4900522610 0.5084321977 H 1.2743301296 2.5942002174 1.4724433785 C 0.7279489607 2.8297854132 -0.4787938642 S -0.9145044966 3.4421745202 -0.0568089801 N 1.1317063249 2.7258269905 -1.7584947636 H 0.5012583939 3.0101573069 -2.4983360092 H 2.0789668637 2.4436476810 -1.9928282431 Ag 2.3309218740 -0.3747170630 0.1101506858 C 5.2583832671 2.0018896326 0.4280321782 H 5.9985159568 2.7631947315 0.6546101902 P52 C 5.6899918348 0.7071053354 0.1045748785 H 4.9237528970 -0.0423389347 -0.1105550967 C 7.0280734219 0.2383537957 0.0231482458 C 7.2756308878 -1.1356781111 -0.3137271854 C 8.1795976928 1.0648159806 0.2647819304 C 8.5534683338 -1.6543799144 -0.4024664234 H 6.4274459467 -1.7911844764 -0.5051602184 C 9.4628958305 0.5631078933 0.1816276599 H 8.0509985799 2.1124164117 0.5213860381 C 9.7034464885 -0.8208713765 -0.1553739444 H 8.6837894959 -2.6983244759 -0.6598798868 H 10.2990472094 1.2245882838 0.3737697395 N 10.9716685895 -1.3177049813 -0.2362697902 C 11.2065364608 -2.7371133802 -0.5850451102 C 12.1450880756 -0.4521932303 0.0222944112 H 12.2795797759 -2.9314615227 -0.5993641723 H 10.7483772287 -3.4073770164 0.1531601958 H 10.8042844418 -2.9722662717 -1.5784353119 H 13.0567166796 -1.0408202353 -0.0869975198 H 12.1898818598 0.3797492179 -0.6916477971 H 12.1220856996 -0.0472487164 1.0416709069 C -4.9048764623 -0.9711153354 -0.1295780011 H -4.9508369957 0.0868697534 0.1219035938 C -6.0817697122 -1.7138063930 -0.3221268901 H -5.9510529851 -2.7678498076 -0.5790305585 C -7.4255940912 -1.2674822173 -0.2274520095 C -8.4911696339 -2.1991633595 -0.4695176261 C -7.8025172693 0.0793249158 0.1006993374 C -9.8214200820 -1.8321191722 -0.3937540880 H -8.2423542927 -3.2284397459 -0.7212253585 P53 C -9.1266860583 0.4636543621 0.1803567807 H -7.0353381274 0.8246353607 0.2938251348 C -10.1931640074 -0.4797359653 -0.0638696597 H -10.5853048642 -2.5754437359 -0.5858437785 H -9.3624770464 1.4908680026 0.4313264733 N -11.5026835403 -0.1026663802 0.0160991512 C -12.5865059756 -1.0801687594 -0.2319338037 C -11.8726426676 1.2896681679 0.3549777553 H -13.5514348049 -0.5846615262 -0.1177033980 H -12.5296287750 -1.4850720927 -1.2501701278 H -12.5426008648 -1.9103363851 0.4842277683 H -12.9594982420 1.3805959123 0.3651387808 H -11.4989581795 1.5695291870 1.3480625586 H -11.4797919625 1.9967088974 -0.3865639242 H 3.7828420679 3.4999020501 0.7766671569 H -3.5963267924 -2.6374153292 -0.5139784976 Phụ lục 31: Tọa độ XYZ của hình học bền S3 tại DFT/B3LYP/LanL2DZ Hg 0.0291642293 0.9592422487 0.6966393168 S 1.7308459433 1.0014866319 2.8435122590 C 3.2854752476 1.6827790188 2.27881 63497 N 3.4699026049 2.9933943763 2.0238761231 H 2.7366633931 3.6624443090 2.2144855361 H 4.4010433393 3.3055703471 1.7551140102 P54 N 4.3464104632 0.8558283067 2.1332968593 H 4.2200466103 -0.140084819 2.3275389056 S -1.6635706925 0.8883399031 -1.4575053016 C -3.2191861583 0.2098032990 -0.8923607405 N -4.2826741676 1.0361481406 -0.7625023236 H -4.1569885189 2.0301276791 -0.9668342384 N -3.4023146852 -1.0974852319 -0.6197421343 H -2.6677344813 -1.7680802852 -0.7983632014 H -4.3343548233 -1.4075394858 -0.3514864136 N -5.5158587886 0.494130039 -0.4133484118 C -10.7586393145 0.1551345197 0.6220347354 C -12.0898180445 -0.0931958531 0.9076186264 C -13.0687280346 0.9642672336 0.8686747041 C -12.6082958704 2.2826577939 0.5244977475 C -11.2716654167 2.5123210505 0.2415660374 C -10.2954354954 1.4663960910 0.2769257710 N -14.3879601347 0.7206691955 1.1482550088 C -15.3824520949 1.8132844631 1.0993540333 C -14.8473179547 -0.6392527489 1.5016377047 C -8.9301648510 1.7728388052 -0.0317008441 C -7.8512517854 0.8976576230 -0.0572415882 C -6.5436957474 1.3392165565 -0.3942962565 H -10.0577028885 -0.674089223 0.6623488644 H -12.3928269270 -1.101951608 1.1619429964 H -13.3054992894 3.1107383316 0.4826661690 H -10.9540709318 3.5206675004 -0.0167522325 H -15.1448471297 2.5997148589 1.8273131687 H -15.4318955979 2.2606213513 0.0982779483 H -16.3687268005 1.4147480894 1.3407648401 H -14.6595090494 -1.3478349082 0.6845295273 P55 H -14.3490635808 -1.0043110681 2.4089910610 H -15.9214283090 -0.6191903924 1.6912845225 H -8.7256162315 2.8172581672 -0.2784981664 H -7.9702968929 -0.1571358990 0.1747513233 H -6.4061384600 2.4012662195 -0.6386633318 C 10.8153275224 1.7497371355 0.7283980618 C 12.1451620287 2.0021404711 0.4400967756 C 13.1231554870 0.9432127516 0.4536740258 C 12.6633049533 -0.3810135531 0.7754753054 C 11.3280596662 -0.6146324037 1.0619108963 C 10.3527271981 0.4327133996 1.0516438755 N 14.4410146693 1.1907524861 0.1711880704 C 15.4347238867 0.0964942091 0.1948670034 C 14.8998104306 2.5564351486 -0.1597036700 C 8.9887726474 0.1219654491 1.3616022862 C 7.9110501360 0.9978523008 1.4080323023 C 6.6044186753 0.5525890177 1.7435583213 N 5.5786407199 1.3995915147 1.7833449050 H 10.1150699561 2.5802171625 0.7075468379 H 12.4479321399 3.0152102759 0.2033009829 H 13.3599313556 -1.2103082146 0.7972165394 H 11.0107110208 -1.6273457788 1.3029804453 H 15.4869897764 -0.3707585797 1.1866374329 H 15.1941255365 -0.6750378973 -0.5479394120 H 16.4205817695 0.4990335894 -0.0418041776 H 14.3936829015 2.9402404931 -1.0548931329 H 14.7211960020 3.2489521491 0.6730612195 H 15.9719820790 2.5380323417 -0.3600787690 H 8.7841566479 -0.9266277160 1.5898918847 H 8.0306623596 2.0564508811 1.1945352025 P56 H 6.4663435512 -0.5129413904 1.9719926725 Phụ lục 32: Tọa độ XYZ của hình học bền S4 tại DFT/B3LYP/LanL2DZ S 1.7473568310 2.8852151633 -0.7633885886 C 2.3579536533 1.2972015874 -0.6978846693 N 1.5972619480 0.1528845933 -1.1800300564 H 1.2157782414 0.3506126891 -2.1105410933 H 2.1849413328 -0.6952328261 -1.1759790305 N 3.5722841529 0.9573531242 -0.1805259550 H 4.1444314482 1.7120314777 0.2056789840 S -1.7381768326 -2.8801676583 0.7257422394 C -2.3491935001 -1.2923562836 0.6593808140 N -3.5636374917 -0.953110407 0.1418852124 H -4.1356172315 -1.7081489987 -0.2438614285 N -1.5887764169 -0.1475503402 1.1407978779 H -2.1766955603 0.7004016086 1.1362474544 H -1.2072219995 -0.3445989219 2.0714253469 Cu 0.0042106404 0.0026188079 -0.0196587210 C -7.2025772968 4.650835505 -0.2823251776 C -7.9136410406 5.8388802619 -0.3263267179 C -9.240876454 5.8879973874 -0.8849004268 C -9.7964155038 4.6629551554 -1.3925876093 C -9.0692536265 3.4833487667 -1.3391201257 C -7.7526293356 3.4293411088 -0.7855414958 P57 N -9.9494285781 7.0630379778 -0.9298518213 C -11.3095343452 7.1039342519 -1.5115594755 C -9.3745465230 8.3161771072 -0.3934434561 C -7.0568558381 2.1650685197 -0.7585420030 C -5.7906069087 1.9148673832 -0.2675820744 C -5.2255231483 0.5967958958 -0.2914721675 N -4.0191591214 0.3641671455 0.1931226816 H -6.2053616546 4.6605482667 0.1482083334 H -7.4568001494 6.7391316635 0.0671255191 H -10.7914862800 4.6489245188 -1.8205060865 H -9.5159123011 2.5713810636 -1.7293314417 H -11.2988272415 6.782957477 -2.5605784985 H -11.9986276397 6.4605029743 -0.9498566665 H -11.6883571165 8.1257582458 -1.4720301838 H -9.1438719499 8.2189010186 0.6748458277 H -8.4591730273 8.5930535581 -0.9317436793 H -10.0969629895 9.1242704771 -0.5126647458 H -7.6075511954 1.3183835219 -1.1733283707 H -5.1772609696 2.7026399849 0.1621832650 H -5.8312735978 -0.2123896950 -0.7187438614 C 7.2101557579 -4.6475537320 0.2404060878 C 7.9210319462 -5.8357389185 0.2836796197 C 9.2483340530 -5.8853710740 0.8420519290 C 9.8041430929 -4.6606932072 1.3503181038 C 9.0771633687 -3.4809415561 1.2975849599 C 7.7604742659 -3.4264211925 0.7442090773 N 9.9567147222 -7.0605429109 0.8862834219 C 11.3168323646 -7.1019718778 1.4679274755 C 9.3816786237 -8.3132731451 0.3490850718 C 7.0649098048 -2.1620167056 0.7179824334 P58 C 5.7986683621 -1.9113187604 0.2272567477 C 5.2338289526 -0.5931573584 0.2519325598 N 4.0275134718 -0.3599981506 -0.2325306222 H 6.2128779122 -4.6568776809 -0.1899929454 H 7.4639823964 -6.7357099600 -0.1101713454 H 10.7992896522 -4.6470490915 1.7780740494 H 9.5240249797 -2.5692518761 1.6882140553 H 12.0061254623 -6.4587137326 0.9062630388 H 11.3062736809 -6.7811030595 2.5169762285 H 11.6952937602 -8.123926084 1.4282914224 H 8.4664316493 -8.5905392408 0.8874051923 H 9.1507453853 -8.21520266 -0.7190736911 H 10.1041162341 -9.1214632958 0.4675216933 H 7.6157866555 -1.3156620876 1.1332023066 H 5.1851594421 -2.698736429 -0.2029260888 H 5.8397541705 0.2156645597 0.6796458506 P59 Phụ lục 33: Phổ 1H NMR (400 MHz, CDCl3) của P1 P60 Phụ lục 34: Phổ 1H NMR (400 MHz, acetonitrile) của DT P61 Phụ lục 35: Phổ 13C NMR(100 MHz, CD3CN) của DT P62 Phụ lục 36: Phổ khối của DT P63 Phụ lục 37: Phổ 1H NMR (400 MHz, CD3CN) của DG P64 Phụ lục 38: Phổ 13C NMR (100 MHz, CD3CN) của DG P65 Phụ lục 39: Phổ ESI-MS của DG P66 Phụ lục 40: Phổ 1H NMR (400 MHz, CDCl3) của DA P67 Phụ lục 41: Phổ IR của DA 5 0 0 1 0 0 0 1 5 0 0 2 0 0 0 2 5 0 0 3 0 0 0 3 5 0 0 4 0 0 0 3 0 4 0 5 0 6 0 7 0 8 0 9 0 1 0 0 1 1 0 § é t r u y Ò n q u a ( % ) B − í c s ã n g ( c m -1 ) P68 Phụ lục 42: Giản đồ nhiễu xạ XRD đơn tinh thể của DA

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