Determination of electronic parameters of some ethyl 4-aryl-1,4-dihydropyrdin-3,5-dicarboxylate by using DFT method

Publish Year: 1392
نوع سند: مقاله کنفرانسی
زبان: English
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NCNC01_406

تاریخ نمایه سازی: 14 شهریور 1392

Abstract:

4-Aryl-1,4-dihydropyridines are analogues of NADH coenzymes, which have been explored for their calcium channel activity. Density functional theory calculations have been performed to determine the hardness (η), chemical potential (μ) and electrophilicity (ω) energy molecules. The aim of present studies is to focus on the structural optimization, electronic properties of some ethyl 4-aryl-1,4-dihydropyrdin-3,5-dicarboxylate(DHPs) by using density functional theory. Results of this study show that in these DHPs the electronic parameters are depends on the nature of the substituent at the C4 position.

Authors

Asadollah Farhadi

Faculty of Science, University of Petroleum Technology Ahwaz, ۶۱۹۸۱-۴۴۴۷۱, Ahwaz Iran

Ahmad Reza Momeni

Department of Chemistry, Faculty of Science ,Shahrekord University, Shahrekord , Iran ,

Zahra Nabizadeh Arbabi

Department of Chemistry, Faculty of Science ,Shahrekord University, Shahrekord , Iran ,