Out-of-plane vibrational assignments and potential function of pyrrole and its deuterated derivatives

Abstract

An investigation of the out-of-plane vibrations of 20 H/D isotopically substituted pyrroles has been carried out using infrared spectra of blends of all possible deuterated derivatives. Approximately one hundred observed gas-phase i.r. bands have been assigned to specific derivatives by relating the spectral changes to the percentage composition of the samples and making use of a comparison of observed frequencies with those calculated from a common vibrational potential function. Both the potential function and the assignments have been iteratively improved until satisfactory agreement has been achieved between most of the observed and calculated values.© Royal Society of Chemistry 1985