CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
The structural-dynamic models of dimers of benzoic and isonicotinic acid
Read | The structural-dynamic models of dimers of benzoic and isonicotinic acid // Caspian journal : management and high technologies. — 2011. — №1. — pp. 35-42. |
The structural-dynamic models of dimers of benzoic acid and isonicotinic are built within the limits of hybrid method of density functional DFT/b3LYP. The influence of anharmonicity was investigated, the mechanism of intermolecular interaction was clarified.
Key words: vibrational spectra,benzoic acid,isonicotinic acid,anharmonicity of vibrations,intermolecular interaction.