DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
نویسندگان
1 Department of chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
2 Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
doi
10.22034/crl.2020.220974.1038چکیده
1,4-dihydropryridine derivatives revealed various biological activities and pharmacological properties such as antiviral, antibacterial and anti-inflammatory activities. In this research, density functional theory (DFT) calculations at the B3LYP level are used to optimize the geometry of the compounds. In this study, we were interested in evaluation of homoaromaticity of the selected compounds using nucleus independent chemical shifts NICS(0), NICS(0.5), NICS(1), NICS(1.5) and NICS(2), bond lengths, bond angles and HOMO-LUMO gap.
