CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

System analysis of vibritional spectra of benzole polyhydroxysubstitutes 1. Benzole threehydroxysubstitutes

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System analysis of vibritional spectra of benzole polyhydroxysubstitutes 1. Benzole threehydroxysubstitutes  // Caspian journal : management and high technologies. — 2011. — №2. — pp. 61-68.

The structural-dynamic models of benzole threehidroxysubstitutes 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**, 6-311+G** and 6-311++G**. Methodic of value for anharmonic shift of vibrational lines in benzole substitutes is described. It is based on the results of ab initio quantum calculations of anharmonic force constants.

Key words: vibrational spectra,hydroxyl fragment,anharmonicity,benzole substitutes,threehydroxybenzenе.