Research Paper | Physics Science | India | Volume 6 Issue 11, November 2017
Quantum Chemical Calculations and Experimental Studies on 2(2, 3-dimethylphenyl) Amino Benzoic Acid
Abstract: The Fourier transformation Infrared (FTIR) and FT-Raman (FTR) spectra of 2- [ (2, 3-dimethylphenyl) amino benzoic acid (MFA) have been recorded in the regions 4000-450cm-1and 4000-50cm-1respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of MFA have been carried out. The optimum molecular geometry, infrared intensities have been calculated by density functional theory (DFT/B3LYP) method with 6-31G (d, p), 6-31++G (d, p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The thermodynamic properties like Entropy, Enthalpy, Specific Heat Capacity and Zero vibrational energy have been calculated. HOMO-LUMO energy gap and Fukui functions, local softness and local electrophilicity has been calculated. Besides, molecular Electrostatic potential (MEP) was investigated using theoretical calculations.
Keywords: MFA, FTIR FT Raman, HOMO-LUMO, Mullikan atomic charges, MEP, Fukui function
Edition: Volume 6 Issue 11, November 2017,
Pages: 2256 - 2269
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