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Vibrational spectra and structure model of 2-biphenylmethanol molecule

โœ Scribed by L.M Babkov; J Baran; N.A Davydova; J.I Kukielski; S.V Trukhachev


Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
327 KB
Volume
661-662
Category
Article
ISSN
0022-2860

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Hydrogen-bonded complex of 2-biphenylmethanol molecules in solid state was optimized using the density functional method (B3LYP/6-31G\*). The structures, energies, dipole moments, polarizabilities, frequencies of the normal modes in the harmonic approximation (and in the anharmonic one for the free

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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 K1 . The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra