Theoretical and empirical study of 2-biphenylmethanol molecule: the structure and intermolecular interactions

Theoretical and empirical study of 2-biphenylmethanol molecule: the structure and intermolecular interactions

The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its IR transmittance spectra have been measured in the wide frequency region 400–4000 cm −1. The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra f...

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Bibliographic Details
Published in:Journal of molecular structure Vol. 744; pp. 433 - 438
Main Authors: Babkov, L.M., Baran, J., Davydova, N.A., Pietraszko, A., Uspenskiy, K.E.
Format: Journal Article
Language:English
Published: Elsevier B.V 03-06-2005
Subjects:
2-Biphenylmethanol
Hydrogen bond
IR spectra
Simulation
Structure
X-ray
2-Biphenylmethanol
IR spectra
X-ray
Simulation
Structure
Hydrogen bond
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Summary:The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its IR transmittance spectra have been measured in the wide frequency region 400–4000 cm −1. The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra for the free molecules of 2-biphenylmethanol, methanol, and tetramer of hydrogen-bonded methanol molecules have been calculated at the B3LYP level of the density functional theory with the 6-31G* basis set. Based on analysis of the obtained results the interpretation of the IR spectra for room temperature was given and estimation of the hydrogen bonds energy has been done.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2004.10.056