INFRARED SPECTRA OF THE FREE BASE OF PHTHALOCYANINE AND ITS DEUTERATED DERIVATIVES AND THEIR INTERPRETATION

Abstract

The IR spectra of the free base of phthalocyanine and three of its deuterium derivatives have been studied experimentally and theoretically. Calculations of normal vibrations by the density functional theory method made it possible to carry out a detailed interpretation of the spectra and their changes upon isotope substitution. Vibrations, frequencies of which are sensitive to the isotopic substitution of various positions of the molecule, have been established. A high delocalization of plane bending vibrations of NH bonds has been noted with the greatest change in vibration frequencies not exceeding 85 cm–1.