DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
عنوان مقاله: DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
شناسه ملی مقاله: JR_CHRL-3-2_001
منتشر شده در در سال 1399
شناسه ملی مقاله: JR_CHRL-3-2_001
منتشر شده در در سال 1399
مشخصات نویسندگان مقاله:
mohammad nikpassand - Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
sasan atrchian - Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
خلاصه مقاله:
mohammad nikpassand - Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
sasan atrchian - Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
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.
کلمات کلیدی: 1, 4-dihydropryridine, DFT, Nucleic independent chemical shift, Homoaromaticity
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1170404/