Erratum to: Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole
| Autor: | O.A. Vakula, Jerzy Leszczynski, N.I. Vakula, Alexander G. Majouga, Leonid Gorb, Vladimir M. Senyavin, G.M. Kuramshina |
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| Rok vydání: | 2015 |
| Předmět: |
Benzimidazole
Aqueous solution 010304 chemical physics Chemistry 010402 general chemistry Condensed Matter Physics 01 natural sciences Potential energy Force field (chemistry) Spectral line 0104 chemical sciences chemistry.chemical_compound Crystallography Computational chemistry 0103 physical sciences Molecule Density functional theory Physical and Theoretical Chemistry Vibrational spectra |
| Zdroj: | Structural Chemistry. 27:221-223 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | The molecular structure, conformational equilibria, vibrational spectra and molecular force field of 1-methyl-2-(2′-pyridyl)benzimidazole have been determined at the HF, MP2 and DFT/(B3LYP, BVP86) levels with 6-31+G(d,p) and TZVP basis sets. The torsional potentials for the rotation around the C1–C2 pivotal bond have been calculated at the B3LYP/6-31+G(d,p) and BVP86/TZVP levels of theory for gaseous and aqueous 1-methyl-2-(2′-pyridyl)benzimidazole. FT-Raman (3500–10 cm−1) and FT-IR (3900–400 cm−1) spectra of solid 1-methyl-2-(2′-pyridyl)benzimidazole have been recorded and interpreted on a base of calculated potential energy distribution. The results of the experimental and theoretical study of vibrational spectra and molecular structure of 1-methyl 2-(2′-pyridyl)benzimidazole are considered in comparison with similar data for 2-(2′-pyridyl)benzimidazole. |
| Databáze: | OpenAIRE |
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