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Vladimir M. Senyavin, Gulnara M. Kuramshina
Vibrational spectra of 2-(2′-pyridyl)imidazole
in solid and solutions: experiment and quantum-chemical calculations
Abstract
Abstract.
FT-infrared and Raman spectra of 2-(2′-pyridyl)imidazole (2PI) in solid
state as well as FTIR solutions spectra in carbon tetrachloride and
dichloromethane were investigated. Quantum-chemical calculations of 2PI
molecule and some of its clusters were fulfilled within several theory levels.
Basing on joint analysis of experimental and simulated data the spectra were
interpreted taking into account a possibility of intermolecular hydrogen bonds
formation.
Key words: 2-(2′-pyridyl)imidazole,
molecular structure, vibrational spectra, density functional theory
Copyright (C) Chemistry Dept., Moscow State University, 2002
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