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

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.

کلیدواژه ها:

1 ، 4-dihydropyridine-hardness-chemical potential-electrophilicity