The vibrationai spectra of 2-biphenylmethanol and their interpretation by using of molecul structural-dynamical model taking into account mechanical anharmonicity
Abstract:
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.
Keywords:2-biphenylmethanol, IR spectrum, Raman spectrum, density functional method, molecular modeling, mechanical anharmonicity, quartic force field, fundamental frequency, combinational frequency, overtone.
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