CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Structured-dynamic model of conformers monochlorobenzoy acids

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Structured-dynamic model of conformers monochlorobenzoy acids  // Caspian journal : management and high technologies. — 2010. — №2. — pp. 70-77.

In the framework of hybrid density functional method DFT/b3LYP/6–311 + G (d, p) performed model calculations of the geometric structure and vibrational states of the monomer and dimer monohlorobenzoynoy acid. The influence of anharmonic resonance effects and intermolecular interactions on the position and intensity of vibrational bands in IR and Raman.

Key words: monochlorobenzoic acid,vibrational spectra,structural-dynamic models,intermolecular interection.