Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)

mechanical anhar monicity

The Vibrationai Spectra of 2-Biphenylmethanol and their Interpretation by Using of Molecul Structural-Dynamical Model Taking into Account Mechanical Anharmonicity

Using hybrid density functional (B3LYP/6-31 (d)) the calculation of the geometry, electro-optical parameters, quartic force field and vibrational spectra of the 2-biphenylmethanol molecule were performed. The vibrational analysis was implemented and the full interpretation of its IR (400-3800 cm^(-1)) and Raman (50-3600 cm^(-1)) spectra was given.