Structural, electronic, vibrational, optical and thermodynamic properties of 3-Oxo-3-p-tolylpropylphosphonic acid and 4-Oxo-4-p-tolyl-butyric acid: Density functional theory study

摘要

Two analog acids, once is phosphonic acid, 3-Oxo-3-p-tolylpropylphosphonic acid, and the other is carboxylic acid, 4-Oxo-4-p-tolyl-butyric acid have been studied from a theoretical point of view in order to know their electronic, vibrational and thermodynamic properties by means of Density Functional Theory (DFT) calculations. The stable structures were optimized by using the hybrid B3LYP/6-31G method. The different proprieties for both compounds were analysed by means of the HOMO-LUMO proprieties, atomic charges, dipole moments, molecular electrostatic potentials and thermodynamic parameters. The vibrational spectra of the two acids are calculated and compared with those obtained with experimental FTIR method. The reactivity of molecules using various descriptors such us local softness, electrophilicity, electronegativity, hardness, HOMO-LUMO gap etc. are calculated and discussed. (C) 2018 Elsevier B.V. All rights reserved.