Molecular modeling of the 2-(pyridin-2-yl)-1H-benzimidazole intramolecular dynamics
Автор: Raksha Elena Vladimirovna, Eresko Aleksandr Borisovich, Berestneva Yuliya Vasilyevna, Muratov Aleksey Viktorovich, Zaikov Gennadiy Efremovich
Журнал: НБИ технологии @nbi-technologies
Рубрика: Технико-технологические инновации
Статья в выпуске: 4 (19), 2015 года.
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The results of the DFT and MP2 theoretical investigation of 2-(pyridin-2-yl)- 1H-benzimidazole intramolecular dynamics are presented. The structural parameters of 2-(pyridin- 2-yl)-1H-benzimidazole conformers were obtained by these methods; barriers of internal rotation were estimated. GIAO-calculated NMR chemical shifts (1H and 13C) as obtained at various computational levels are reported for the 2-(pyridin-2-yl)-1H-benzimidazole conformers. The comparative analysis of experimental and computer NMR spectroscopy results revealed that the GIAO method with B3LYP/6-31G(d,p) level of theory and the PCM approach can be used to estimate the NMR 1H and 13C spectra parameters of the 2-(pyridin-2-yl)-1H-benzimidazole.
Intramolecular dynamics, 2-(pyridin-2-yl)-1h-benzimidazole, chemical shift, magnetic shielding constant, giao, molecular modeling
Короткий адрес: https://sciup.org/14968410
IDR: 14968410 | DOI: 10.15688/jvolsu10.2015.4.5
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