Raksha E.V., Eresko A.B., Berestneva Yu.V., Muratov A.V., Zaikov G.E. Molecular Modeling of the 2-(Pyridin-2-Yl)-1H-Benzimidazole Intramolecular Dynamics

MOLECULAR MODELING OF THE 2-(PYRIDIN-2-YL)-1H-BENZIMIDAZOLE INTRAMOLECULAR DYNAMICS

 

Elena Vladimirovna Raksha

Candidate of Chemical Sciences, Associate Professor, Department of Physical Chemistry,

Donetsk National University

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Universitetskaya St., 24, 83055 Donetsk, Ukraine

 

Aleksandr Borisovich Eresko

Engineer,

L.M. Litvinenko Institute of Physical Organic Chemistry and Coal Chemistry, NAS of Ukraine

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R. Luksemburg St., 70, 83114 Donetsk, Ukraine

 

Yuliya Vasilyevna Berestneva

Postgraduate Student, Department of Physical Chemistry,

Donetsk National University

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Universitetskaya St., 24, 83055 Donetsk, Ukraine

 

Aleksey Viktorovich Muratov

Chemical Engineer,

L.M. Litvinenko Institute of Physical Organic Chemistry and Coal Chemistry, NAS of Ukraine

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R. Luksemburg St., 70, 83114 Donetsk, Ukraine

 

Gennadiy Efremovich Zaikov

Doctor of Chemical Sciences, Professor, Head of Department of Biological and Chemical Physics of Polymers,

Institute of Biochemical Physics named after N.M. Emanuel, RAS

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Kosygina St., 4, 119334 Moscow, Russian Federation

 

Abstract. 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.

Key words: intramolecular dynamics, 2-(pyridin-2-yl)-1H-benzimidazole, chemical shift, magnetic shielding constant, GIAO, molecular modeling.

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MOLECULAR MODELING OF THE 2-(PYRIDIN-2-YL)-1H-BENZIMIDAZOLE INTRAMOLECULAR DYNAMICS by Raksha E.V., Eresko A.B., Berestneva Yu.V., Muratov A.V., Zaikov G.E. is licensed under a Creative Commons Attribution 4.0 International License.

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