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Investigations study of structural Chemical properties for Some Thiazol Derivatives using Quantum calculations methods | ||
| journal of kerbala university | ||
| Article 1, Volume 14, Issue 2, 2018, Pages 37-43 PDF (0 K) | ||
| Authors | ||
| Shaimaa H.Daylie; Manal. A. Mohammed; Jehan H. Abd Alameer | ||
| Abstract | ||
| DFT Ab-Intio quantum mechanical method within Gaussian 09 ( RB3LYP/6-311G) for calculating the geometry optimization of some Thiazol derivatives[C13H6BrN5O5S)A), C13H8N6O5S(B), C15H11N5O5S(C)]. The geometry parameter (bond length and bond angles ), physical properties and thermodynamic functions. As a result showed that the compound C15H11N5O5S(C) has high value of thermodynamic functions ( E0 ,A0, S0,H0,G0, CV, Cp ) . The results found Heat formation (〖ΔH〗_f^0 in KJ / mol) by using PM3 model in MOPAC program, the compound C15H11N5O5S(C) has less value which means high stability than other ’s and has high value in all thermodynamic functions. Calculations’ results showed the compound C13H8N6O5S (B) has less value in energy gap ( ΔE=2.616) that means this compound more activity than other ’s. DFT Ab-Intio quantum mechanical method within Gaussian 09 ( RB3LYP/6-311G) for calculating the geometry optimization of some Thiazol derivatives[C13H6BrN5O5S)A), C13H8N6O5S(B), C15H11N5O5S(C)]. The geometry parameter (bond length and bond angles ), physical properties and thermodynamic functions. As a result showed that the compound C15H11N5O5S(C) has high value of thermodynamic functions ( E0 ,A0, S0,H0,G0, CV, Cp ) . The results found Heat formation (〖ΔH〗_f^0 in KJ / mol) by using PM3 model in MOPAC program, the compound C15H11N5O5S(C) has less value which means high stability than other ’s and has high value in all thermodynamic functions. Calculations’ results showed the compound C13H8N6O5S (B) has less value in energy gap ( ΔE=2.616) that means this compound more activity than other ’s. تم اعتماد برنامج كاو سين( 2009) ودوال القاعدة ( RB3LYP/6-311G) باستخدام طريقة الحساب التام طريقة نظرية الكثافة (DFT) لحساب الأبعاد الهندسية (أطوال وزوايا التاصر) الفيزيائية والدوال الثرموديناميكية بعض الخصائص لبعض مشتقات الثايازول [C13H6BrN5O5S)A), C13H8N6O5S(B), C15H11N5O5S(C( ] نتيجة لهذه الحسابات أظهرت أن المركب C15H11N5O5S(C) يمتلك أعلى مقدار لهذه الدوال الثرموديناميكية المتمثلة ( E0 ,A0, S0,H0,G0, CV, Cp ). استخدم برنامج MOPAC باستخدام الطريقة شبه التامة طريقة PM3 لحساب استقرارية هذه المركبات من خلال حساب حرارة التكوين 〖ΔH〗_f^0 in KJ / mol) ) وتبين من الحسابات أن المركب C15H11N5O5S(C) اكثر المركبات استقرارا لكونه يمتلك اقل مقدار من حرارة التكوين . أما الخصائص الفيزيائية فان المركب C13H8N6O5S (B) يمتلك اقل مقدار ( ΔE) وهذا يدل على انه اكثر فعالية من باقي المركبات. | ||
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