CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

The structurally-dynamic models of halogen monosubstituted benzonitrile

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The structurally-dynamic models of halogen monosubstituted benzonitrile  // Caspian journal : management and high technologies. — 2010. — №1. — pp. 31-38.

Within the limits of hybrid density functional DFT/B3LYP structurally-dynamic models of halogen monosubstituted benzonitrile are constructed. The influence of anharmonicity of vibration is investigated, the mechanism of intermolecular interaction is found out.

Key words: halogen monosubstituted benzonitrile,vibrational spectra,resonance effects,anharmonicity of vibration,intermolecular interaction.