Theoretical investigation of the effect of different substituents tautomerization process of 5-(x-amino)-1,3,4-oxadiazol -2(3H)-one
Publish Year: 1393
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
NCTCC03_064
تاریخ نمایه سازی: 10 شهریور 1393
Abstract:
Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D)in the gas phase was performed by calculations at the DFT-B3LYP/6-311++G(d,p) level oftheory. The geometries of four possible tautomers of 5-(x-amino)-1,3,4-oxadiazole-2(3H)-onewere optimized in the gas phase .It was found that in the gas phase , transition states C→D and A→D tautomers are the moststable and unstable forms, respectively. The results show that the tautomeric interconversionC→D has the lowest Gibbs free energy changes and so the highest equilibrium constant inthe gas phase . The calculated results show that the highest rate k forward in the transition statesC→D In the substituent F and lowest rate k forward in the transition states A→D In the substituentBr and highest rate k reverse in the transition states A→D In the substituent Br and lowest ratek reverse in the transition states C→D In the substituent F .
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Authors
Behzad Chahkandi
Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran
Abdolreza Faramarzi Palangar
Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran
Shima Khalilian
Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran
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