Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method

Lev M. Babkov; Jan Baran; Nadejda A. Davydova; A. Pietraszko; Kirill E. Uspenskiy

doi:10.1117/12.696914

8 August 2006 Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method

Lev M. Babkov, Jan Baran, Nadejda A. Davydova, A. Pietraszko, Kirill E. Uspenskiy

Author Affiliations +

Proceedings Volume 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI; 61650O (2006) https://doi.org/10.1117/12.696914
Event: Saratov Fall Meeting 2005, 2005, Saratov, Russian Federation

Abstract

Free 2-biphenylmethanol molecule and hydrogen-bonded complex of its molecules in solid state were optimized using the density functional method (B3LYP/6-31G*). The structure, energy, dipole moments, polarizabilities, frequencies of the normal modes in the harmonic approximation (and in the anharmonic one for the free molecule), and their intensities in JR spectra were calculated. On the basis of the experimental data analysis and computer calculation results, the peculiarities of the crystal structure and dynamics of 2-biphenylmethanol due to H-bonding were clarified. The complete assignment for all vibrational frequencies of crystalline 2 - biphenylmethanol was given.

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Lev M. Babkov, Jan Baran, Nadejda A. Davydova, A. Pietraszko, and Kirill E. Uspenskiy "Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method", Proc. SPIE 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI, 61650O (8 August 2006); https://doi.org/10.1117/12.696914

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