CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling of vibrational spectra of phenol hydroxysubstituted

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Modeling of vibrational spectra of phenol hydroxysubstituted  // Caspian journal : management and high technologies. — 2011. — №2. — pp. 55-61.

The structural-dynamic models of phenol hydroxysubstitutes are made with consideration of anharmonic effects. Modeling of geometrical structure and vibrational spectra of molecules is carried out by the hybrid method DFT/B3LYP with basis 6-311G** and 6-311++G**. Methodic of value for anharmonic shift of vibrational lines in phenol substitutes is described. It is based on the results of ab initio quantum calculations of force constants.

Key words: vibrational spectra,hydroxyl fragment,anharmonicity,phenol substitutes.