super( 1)H AND super( 13)C NMR SPECTRA OF THE 2-(PYRIDIN-2-YL)-1H-BENZIMIDAZOLE AND ITS DERIVATIVE IN DIMETHYL SULFOXIDE: EXPERIMENTAL VERSUS GIAO-CALCULATED DATA

Results of the DFT theoretical investigation of 2-pyridin-2-yl-1V-benzimidazole (PBI) and its derivative - 2-[2-(pyridin-2-yl)-1V-benzimidazol-1-yl]acetamide (PBIA) intramolecular dynamics are presented. Structural parameters of 2-pyridin-2-yl-1Vbenzimidazoles conformers were obtained by this method...

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Published inJournal of characterization and development of novel materials Vol. 8; no. 2; p. 151
Main Authors Eresko, A B, Raksha, E V, Berestneva, Yu V, Muratov, A V, Zinchenko, S Yu, Zaikov, G E
Format Journal Article
LanguageEnglish
Published 01.01.2016
Subjects
Derivatives
Dimethyl sulfoxide
Dynamic tests
Dynamics
Nuclear magnetic resonance
Parameters
Polybenzimidazoles
Spectra
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Summary:Results of the DFT theoretical investigation of 2-pyridin-2-yl-1V-benzimidazole (PBI) and its derivative - 2-[2-(pyridin-2-yl)-1V-benzimidazol-1-yl]acetamide (PBIA) intramolecular dynamics are presented. Structural parameters of 2-pyridin-2-yl-1Vbenzimidazoles conformers were obtained by this method; barriers of internal rotation were estimated. GIAO-calculated NMR chemical shifts (1H and 13C) are reported for the PBI and PBIA conformers.
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ISSN:1937-7975