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Bohodir Jalolov

HyperChem dasturida moddaning empirik va yarim empirik usullari orqali hisoblash ishlari va natijalari

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HyperChem dasturida moddaning empirik va yarim empirik usullari orqali hisoblash ishlari va natijalari Energy=-0.401305 kcal/mol Gradient=0.095930 Converged=27 cycles 62 points Empirik usulidagi bog’ uzunligi MM+ № Bog’lar HyperChem 1 C1-C2 1.3615 2 C2-C3 1.3447 3 C2-C7 1.342 4 C3-C4 1.3414 5 C4-C5 1.3445 6 C5-C6 1.3454 7 C6-C7 1.3451 8 C6-C8 1.5111 9 C3-H11 1.104 10 C4-H12 1.104 11 C5-H13 1.1035 12 C7-H14 1.1026 13 C10-H16 1.1141 14 C10-H17 1.1139 15 C1-O8 1.2098 16 C1-O9 1.3369 17 O9-H15 0.97219 Amber99 Energy=7.121067 kcal/mol Gradient=0.078631 Converged=19 cycles 44 points Empirik usulidagi bog’ uzunligi Charmm27 Energy=26.134155 kcal/mol Gradient=0.052994 Converged=24 cycles 57 points Empirik usulidagi bog’ uzunligi Energy=1.101736 kcal/mol Gradient=0.084083 Converged=20 cycles 50 points OPLSEmpirik usulidagi bog’ uzunligi AM1 Energy=1978.8293 kcal/mol Gradient=0.098 Converged=29 cycles 67 points Yarim empirik usulidagi bog’ uzunligi AM1 Yarim empirik usulidagi zaryad qiymatlari 1 2 3 4 5 6 7 8 9 10 C 0.352 [C( 1 )] C -0. 113 [C( 2 )] C - 0. 075 [C( 3 )] C 0.143 [C( 4 )] C - 0.097 [C( 5 )] C - 0.086 [C( 6 )] C - 0.069 [C( 7 )] O -0.366 [O( 9 )] O 0.245 [ O ( 10 )] C -0.180 [C(8)] 11 12 13 14 15 16 1 7 H 0.1 57 [H(11)] H 0.1 40 [H(12)] H 0.1 3 7 [H(13)] H 0.155 [H(14)] H 0. 088 [H(15)] H 0. 086 [H(16)] H 0.245 [H(18)] Xulosa M-toluic acidning yuqoridagi zaryad qiymatlarining ichida maksimal musbat qiymat C8 (0.352) , maksimal manfiy qiymat O9 (-0.366) ni tashkil etadi. Bu zaryadlar faol markazlar hisoblanadi. Yarim empirik usuli AM1 da 2D ko’rinishi Yarim empirik usuli AM1 da 3D ko’rinishi Yarim empirik usuli AM1 da 2D ko’rinishi Yarim empirik usuli AM1 da 3D ko’rinishi AM1 dagi LUMO va HUMO orbitallari Nazariy AmaliyAM1 da IQ spektri (Hyperchem) № chemicalbook.com IQ (nazariy) Chem3D IQ (amaliy) Hyperchem IQ(amaliy) 1 C-H (aromatic) = 3090-2920 sm -1 C-H (aromatic) = 3090-3060 sm -1 C-H (aromatic) = 3194.88-3172.03 sm -1 2 C-H sp3 = 2910-2840 sm -1 C-H sp3 = 2960-2950 sm -1 C-H sp3 1437.41= sm -1 3 C-H (aldehyde) = 2 72 0 sm -1 C-H (aldehyde) = 2950 sm -1 C-H (aldehyde) = 3076.93 sm -1 4 C=O 17 00 sm -1 C=O 1 840 sm -1 C=O 2075.93 sm -1 5 1600 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. 1 75 0 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. 1767.99 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. Nazariy va Amaliy tajribadagi farqlar ZINDO/S da UB spektri (Hyperchem) 171.62 nm – p-p* -------- C=O 178.83 nm – n-p* -------- C=O 197.43 nm – p-p* -------- C=C 202.04 nm – p-p* -------- C=C 233.89 nm – p-p* -------- C=C 281.79 nm – p-p* -------- C=C P-p Np N-sigma Energy=1431.0180 kcal/mol Gradient=0.086 Converged=24 cycles 58 points RM1 Yarim empirik usulidagi bog’ uzunligi Yarim empirik usulidagi zaryad qiymatlari RM1 Xulosa M-toluic acidning yuqoridagi zaryad qiymatlarining ichida maksimal musbat qiymat C1 (0.390) , maksimal manfiy qiymat O9 (-0.377) ni tashkil etadi. Bu zaryadlar faol markazlar hisoblanadi. 1 2 3 4 5 6 7 8 9 10 C 0.390 [C( 1 )] C -0. 134 [C( 2 )] C - 0. 037 [C( 3 )] C - 0. 118 [C( 4 )] C 0.060 [C( 5 )] C - 0.096 [C( 6 )] C - 0. 025 [C( 7 )] O -0. 377 [O( 9 )] O -0.326 [ O ( 10 )] C -0.1 02 [C(8)] 11 12 13 14 15 16 17 H 0.1 27 [H(11)] H 0.1 08 [H(12)] H 0.1 07 [H(13)] H 0.125 [H(14)] H 0. 058 [H(15)] H 0. 058 [H(16)] H 0.245 [H(18)] Yarim empirik usuli RM1 da 2D ko’rinishi Yarim empirik usuli RM1 da 3D ko’rinishi Yarim empirik usuli RM1 da 2D ko’rinishi Yarim empirik usuli RM1 da 3D ko’rinishi RM1 dagi LUMO va HUMO orbitallari Nazariy AmaliyRM1 da IQ spektri (Hyperchem) № chemicalbook.com IQ (nazariy) Chem3D IQ (amaliy) Hyperchem IQ(amaliy) 1 C-H (aromatic) = 3090-2920 sm -1 C-H (aromatic) = 3090-3060 sm -1 C-H (aromatic) = 3034.57-3006.17 sm -1 2 C-H sp3 = 2910-2840 sm -1 C-H sp3 = 2960-2950 sm -1 C-H sp3 = 3046.68-2968.87 sm -1 3 C-H (aldehyde) = 2 72 0 sm -1 C-H (aldehyde) = 2950 sm -1 C-H (aldehyde) = 2874.25 sm -1 4 C=O 17 00 sm -1 C=O 1 840 sm -1 C=O 2008.59 sm -1 5 1600 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. 1 75 0 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. 1772.53 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. Nazariy va Amaliy tajribadagi farqlar ZINDO/S da UB spektri (Hyperchem) 169.26 nm – p-p* -------- C=O 176.28 nm – n-p* -------- C=O cannot select nm – p-p* -------- C=C 198.76 nm – p-p* -------- C=C 229.66 nm – p-p* -------- C=C 275.94 nm – p-p* -------- C=C Energy=-1978.8109 kcal/mol Gradient=0.087 Converged=23 cycles 51 points PM3 Yarim empirik usulidagi bog’ uzunligi Yarim empirik usulidagi zaryad qiymatlari PM3 Xulosa M-toluic acidning yuqoridagi zaryad qiymatlarining ichida maksimal musbat qiymat C 1 ( C 0.431) , maksimal manfiy qiymat O9 (- 0.404) ni tashkil etadi. Bu zaryadlar faol markazlar hisoblanadi. 1 2 3 4 5 6 7 8 9 10 C 0.431 [C( 1 )] C -0. 122 [C( 2 )] C - 0. 050 [C( 3 )] C 0.114 [C( 4 )] C 0.070 [C( 5 )] C - 0.092 [C( 6 )] C - 0.044 [C( 7 )] O -0.404 [O( 9 )] O -0.307 [ O ( 10 )] C 0.065 [C(8)] 11 12 13 14 15 16 1 7 H 0.1 25 [H(11)] H 0.1 09 [H(12)] H 0.1 07 [H(13)] H 0.123 [H(14)] H 0. 049 [H(15)] H 0. 047 [H(16)] H 0.228 [H(18)] Yarim empirik usuli PM3 da 2D ko’rinishi Yarim empirik usuli PM3 da 3D ko’rinishi Yarim empirik usuli PM3 da 2D ko’rinishi Yarim empirik usuli PM3 da 3D ko’rinishi PM3 dagi LUMO va HUMO orbitallari Nazariy AmaliyPM3 da IQ spektri (Hyperchem) № chemicalbook.com IQ (nazariy) Chem3D IQ (amaliy) Hyperchem IQ(amaliy) 1 C-H (aromatic) = 3090-2920 sm -1 C-H (aromatic) = 3090-3060 sm -1 C-H (aromatic) = 3078.04 sm -1 2 C-H sp3 = 2910-2840 sm -1 C-H sp3 = 2960-2950 sm -1 C-H sp3 = 3167.68-3078.04 sm -1 3 C-H (aldehyde) = 2 72 0 sm -1 C-H (aldehyde) = 2950 sm -1 C-H (aldehyde) = 2907.62 sm -1 4 C=O 17 00 sm -1 C=O 1 840 sm -1 C=O 1968.80 sm -1 5 1600 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. 1 75 0 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. 1767.99 sm -1 kichik sohadagi signallar Ar.halqaga tegishli. Nazariy va Amaliy tajribadagi farqlar ZINDO/S da UB spektri (Hyperchem) 170.56 nm – p-p* -------- C=O 177.84 nm – n-p* -------- C=O 196.18 nm – p-p* -------- C=C 199.63 nm – p-p* -------- C=C 197.43 nm – p-p* -------- C=C 230.30 nm – p-p* -------- C=C 197.43 nm – p-p* -------- C=C 279.01 nm – p-p* -------- C=C O-toluolaldegid ning ayrim geometrik va energetik xarakteristikalari. № bog'lar ChemOffice Hyperchem Farq Foiz Eng yuqori mos kelishi MM+ Amber99 Charmm27 Opls MM+ Amber99 Charmm27 Opls MM+ Amber99 Charmm27 Opls 1 C1-C2 1.4858 1.3615 1.4738 1.3599 1.4694 0.1243 0.012 0.1259 0.0164 91.6341365 99.1923543 91.52645 98.8962175 Amber99 metodida bog’lar orasidagi farq eng kam holati ko’zatildi va umumiy nazariy va amaliy qiymatlarning mos kelish holati 92.78 % ni tashkil qildi. 2 C2-C3 1.4013 1.3447 1.4097 1.3713 1.3438 0.0566 0.0084 0.03 0.0575 95.9608935 99.4005566 97.859131 95.8966674 3 C3-C4 1.3964 1.342 1.4035 1.3597 1.4607 0.0544 0.0071 0.0367 0.0643 96.1042681 99.4915497 97.371813 95.3953022 4 C4-C5 1.3955 1.3414 1.4023 1.3557 1.3394 0.0541 0.0068 0.0398 0.0561 96.1232533 99.5127195 97.147976 95.9799355 5 C5-C6 1.4009 1.3445 1.404 1.4949 1.4594 0.0564 0.0031 0.094 0.0585 95.9740167 99.7787137 93.290028 95.8241131 6 C6-C7 1.3976 1.3454 1.4065 1.3589 1.3417 0.0522 0.0089 0.0387 0.0559 96.2650258 99.363194 97.230967 96.0002862 7 C7-C2 1.403 1.3451 1.4099 1.513 1.4669 0.0579 0.0069 0.11 0.0639 95.873129 99.5081967 92.159658 95.445474 8 C6-C8 1.5058 1.5111 1.5148 1.5028 1.5016 0.0053 0.009 0.003 0.0042 99.6480276 99.4023111 99.80077 99.7210785 9 C3-H11 1.1016 1.104 1.0505 1.0514 1.0499 0.0024 0.0511 0.0502 0.0517 99.7821351 95.3612927 95.442992 95.3068264 10 C4-H12 1.1023 1.104 1.0502 1.05 1.0498 0.0017 0.0521 0.0523 0.0525 99.845777 95.273519 95.255375 95.2372312 11 C5-H13 1.1021 1.1035 1.0505 1.0505 1.05 0.0014 0.0516 0.0516 0.0521 99.8729698 95.3180292 95.318029 95.2726613 12 C7-H14 1.1012 1.1026 1.0504 1.0515 1.0498 0.0014 0.0508 0.0497 0.0514 99.872866 95.3868507 95.486742 95.3323647 13 C8-H15 1.1137 1.1139 1.0901 1.112 1.0902 0.0002 0.0236 0.0017 0.0235 99.9820418 97.8809374 99.847356 97.8899165 14 C8-H16 1.1128 1.1141 1.0898 1.1119 1.0901 0.0013 0.023 0.0009 0.0227 99.8831776 97.9331416 99.919123 97.9601006 15 C8-H17 1.1137 1.1137 1.1137 1.1137 1.1137 0 0 0 0 16 C1-O9 1.2249 1.2098 1.23 1.235 1.2295 0.0151 0.0051 0.0101 0.0046 98.7672463 99.5836395 99.175443 99.6244591 17 C1-O10 1.3496 1.3369 1.3653 1.3582 1.3648 0.0127 0.0157 0.0086 0.0152 99.0589804 98.8366924 99.362774 98.8737404 18 O10-H18 0.9706 0.97219 0.9597 0.95998 0.9601 0.00159 0.0109 0.01062 0.0105 99.8361838 98.8769833 98.905831 98.9181949 92.4713405 92.7833712 91.39447 91.5319205 Ҳосил бўлиш иссиқлик энергияларини 4 та ММ методида ҳисоблаш* HyperChem Метод MM+ Amber99 Charmm27 Opls Chemoffice MM2 E um Kj / mol yoki Kcal / mo l Energy=-0.401305 kcal/mol Energy=7.121067 kcal/mol Energy=26.134155 kcal/mol Energy=1.101736 kcal/mol Stretch: 0.2555 Bend: 1.4485 Stretch-Bend: -0.0168 Torsion: -7.9250 Non-1,4 VDW: -0.6705 1,4 VDW: 3.2508 Dipole/Dipole: 1.7077 Total: -1.9499 AM1 RM1 PM3 Energy=1978.8293 kcal/mol Energy=1431.0180 kcal/mol Energy=-1978.8109 kcal/mol

HyperChem dasturida moddaning empirik va yarim empirik usullari orqali hisoblash ishlari va natijalari

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