Theoretical and empirical investigation of the structure and intermolecular interactions in 2-biphenylmethanol

K. E. Uspenskiy; L. M. Babkov; J. Baran; N. A. Davydova; A. Pietraszko

doi:10.1117/12.636987

9 June 2005 Theoretical and empirical investigation of the structure and intermolecular interactions in 2-biphenylmethanol

K. E. Uspenskiy, L. M. Babkov, J. Baran, N. A. Davydova, A. Pietraszko

Author Affiliations +

Proceedings Volume 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V; (2005) https://doi.org/10.1117/12.636987
Event: Saratov, Russia, 2004, Saratov, Russian Federation

Abstract

The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its JR 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 6-3 1G* basis set. Based on analysis of the obtained results the interpretation of the JR spectra for room temperature was given and estimation of the hydrogen bonds energy has been done.

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K. E. Uspenskiy, L. M. Babkov, J. Baran, N. A. Davydova, and A. Pietraszko "Theoretical and empirical investigation of the structure and intermolecular interactions in 2-biphenylmethanol", Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); https://doi.org/10.1117/12.636987

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