NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES

Pyridine and its derivative compounds have been extensively studied from the spectroscopicpoint of view, mainly due to its presence in many chemicals of high interest in a variety ofbiomedical and industrial fields. The vibrational spectra of pyridine and its derivatives havebeen considered by several groups [1-13] and many discrepancies have been reported.The aim of the present work is a new normal coordinate analysis based on theB3LYP/6-311++G** calculation to shed light on the discrepancies between reportedassignments. In addition, to make an unambiguous assignment, anharmonic vibrationalfrequencies were also calculated at the same level of theory.