CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

The structurally-dynamic models of cyclohexanol

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The structurally-dynamic models of cyclohexanol  // Caspian journal : management and high technologies. — 2010. — №3. — pp. 41-46.

Within the limits of hybrid method of density functional DFT/b3LYP are executed modelling calculations of geometrical structure and vibrational states of cyclohexanol being a product of hydrolysis of cyclosarine. Comparison with vibrational spectra of cyclohexanol is done to find abilities of optical identification in technological process of destruction of cyclosarine.

Key words: cyclohexanol,vibrational spectra,structural models.