CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

A modelling of vibrational states of phenyl substituted compounds of group С6Н5Х (Х = C?P, N?C, C?CH, C?N)

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A modelling of vibrational states of phenyl substituted compounds of group С6Н5Х (Х = C?P, N?C, C?CH, C?N)  // Caspian journal : management and high technologies. — 2010. — №2. — pp. 52-59.

Interpretation of IR and Raman fundamental vibrations of phenylmethylidynophosphine, phenylisoceanide, ethynylbenzene, benzonitrile on the basis of quantum ab initio calculations is proposed in the article.

Key words: vibrational spectra of phenylmethylidynophosphine,phenylisoceanide,ethynylbenzene,benzonitrile,DFT-methods,adiabatic potential,anharmonicity.