CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modelling of vibrational spectra of diphenyl phosphinesubstitutes

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Modelling of vibrational spectra of diphenyl phosphinesubstitutes  // Caspian journal : management and high technologies. — 2010. — №1. — pp. 63-68.

An analysis of vibrational spectra of diphenylphosphine and diphenyldichlorphosphine is carried out by the method of DFT/B3LYP. The influence of anharmonic resonances is investigated.

Key words: vibrational spectra,conformation,diphenylphosphine,diphenyldichlorphosphine,anharmonic resonances.