Quantum-mechanical calculation of the frequencies of the normal vibrations and intensities of the IR and Raman bands of pyridine N-oxide

Abstract

The frequencies of the normal vibrations and the intensities of the bands in the IR and Raman spectra of pyridine N-oxide and three of its isotopomers are calculated with the density functional theory by using the Becke exchange and Lee-Yang-Parr correlation functionals with the 6−311+G(d, p) basis set. The scaling of the force constants in independent natural coordinates is performed. The force field of pyridine N-oxide in independent symmetry coordinates is obtained. A new assignment of the frequencies of some vibrations in the isotopomers is proposed. On the basis of the calculated frequencies and intensities, the vibrational IR and Raman spectra of pyridine N-oxide are modeled.