DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines

DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines

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 compoun...

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Main Authors: mohammad nikpassand, sasan atrchian
Format: Article
Language:English
Published: Iranian Chemical Science and Technologies Association 2020-04-01
Series:Chemical Review and Letters
Subjects:
1
4-dihydropryridine
dft
nucleic independent chemical shift
homoaromaticity
Online Access:http://www.chemrevlett.com/article_104438_9c556d4e33ccfbb015389af3529bc21f.pdf
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spelling doaj-6f103197e94a427aa0da8fd8fa977dd62021-01-27T06:40:07ZengIranian Chemical Science and Technologies AssociationChemical Review and Letters2676-72792645-49472020-04-0132536010.22034/crl.2020.220974.1038104438DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridinesmohammad nikpassand0sasan atrchian1Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, IranDepartment of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran1,4-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.http://www.chemrevlett.com/article_104438_9c556d4e33ccfbb015389af3529bc21f.pdf14-dihydropryridinedftnucleic independent chemical shifthomoaromaticity
collection DOAJ
language English
format Article
sources DOAJ
author mohammad nikpassand
sasan atrchian
spellingShingle mohammad nikpassand
sasan atrchian
DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
Chemical Review and Letters
1
4-dihydropryridine
dft
nucleic independent chemical shift
homoaromaticity
author_facet mohammad nikpassand
sasan atrchian
author_sort mohammad nikpassand
title DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
title_short DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
title_full DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
title_fullStr DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
title_full_unstemmed DFT study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
title_sort dft study of azo linkage effect on homoaromatization of some 1,4-dihydropryridines
publisher Iranian Chemical Science and Technologies Association
series Chemical Review and Letters
issn 2676-7279
2645-4947
publishDate 2020-04-01
description 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.
topic 1
4-dihydropryridine
dft
nucleic independent chemical shift
homoaromaticity
url http://www.chemrevlett.com/article_104438_9c556d4e33ccfbb015389af3529bc21f.pdf
work_keys_str_mv AT mohammadnikpassand dftstudyofazolinkageeffectonhomoaromatizationofsome14dihydropryridines
AT sasanatrchian dftstudyofazolinkageeffectonhomoaromatizationofsome14dihydropryridines
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