CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modelling of oscillatory conditions of picoline, nicotine and izonicotine acids

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Modelling of oscillatory conditions of picoline, nicotine and izonicotine acids  // Caspian journal : management and high technologies. — 2010. — №3. — pp. 35-41.

Structurally dynamic models DFT/B3LYP of picolinice, nicotine and isonicotine acids were constructed in the study of hybrid density functional. In this article the author investigated questions of the effect of anharmonicity of vibration and the mechanism of intermolecular interaction.

Key words: the vibrational spectrums,picolinic,nicotinic and isonicotinic acids,resonance effects,anharmonicity of vibration,intermolecular interaction.,cyclohexanol