Infrared spectrum, molecular structure and theoretical calculation of 2-pyridone-6-carboxylic acid

Abstract

The X-ray and infrared spectroscopic analysis of 2-pyridone-6-carboxylic acid are reported. The crystals of investigated molecule belong to P2(1)/(c) of the monoclinic system, a = 11.714 angstrom, b = 3.7088 angstrom, c = 18.223 angstrom and beta = 123.71 degrees. The molecule is found in the ketonic form. Comprehensive studies of the molecular structures and vibrational frequencies and infrared intensities of the molecule have been performed by using Hartree-Fock, density functional B3LYP and second-order Moller-Plesset MP2 methods with the 6-31G+(d,p) basis set. The calculated geometrical parameters of investigated molecule in gas phase were compared with the experimental X-ray data. (C) 2006 Elsevier B.V. All rights reserved.