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DFT Study of Some Benzo Thiazol Amine Derivatives. | ||
| Journals kufa for chamical | ||
| Article 1, Volume 2, Issue 1, 2016, Pages 115-123 | ||
| Authors | ||
| Manal. A. Mohammed; Gehan H. Abdul-Ameer; Lemya S. Mahdi | ||
| Abstract | ||
| In the present work , the adoption of the program (Gaussian 09) to use the method of calculation the total (Ab initio of method) according to the Density Function theory (DFT) , for the purpose of the expense of dimensional geometric ( lengths and angles bond) when the geometry of a balanced, functions thermodynamic, some physical properties, charges for Some Benzo Thiazol Amine Derivatives . Also the results investigation Heat formation(ΔHf 0 (in kJ/mole) by using (semi-empirical method PM3 model in MOPAC) for these molecules and the results showed that the compound R-COOH(C8H6N2O2S) has less value which means high stability than the other’s. Calculation results have shown that the compound RpClNO2(C7H4ClN3O2S) is more activity because it has the lower value of ΔE and hardness ɳ and has high value of (Ѡ Electrophilicity) and ),(χ Electronegativity) . Also the results have shown that the compound R-CH3(C8H8N2S) has highest value of thermodynamic functions (E0 , H0 , G0 , A0 ) and the compound RpClNO2(C7H4ClN3O2S) has highest value of thermodynamic functions ( CV , CP ,S0) This difference in results come according to the difference of substituted groups. | ||
| Keywords | ||
| Benzo Thiazol Amine; Electronegativity; DFT; model | ||
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