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Analysis of structure and vibrational spectra of 2,5‐dihydroxybenzoicacid based on density functional theory calculations
Author(s) -
Krishnakumar V.,
Surumbarkuzhali N.
Publication year - 2010
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2460
Subject(s) - density functional theory , raman spectroscopy , basis set , intramolecular force , conformational isomerism , chemistry , normal mode , hydrogen bond , computational chemistry , force field (fiction) , spectral line , scaling , molecular physics , fourier transform , infrared , infrared spectroscopy , potential energy , molecule , vibration , atomic physics , geometry , physics , stereochemistry , quantum mechanics , mathematics , organic chemistry
The spectra of 2,5‐dihydroxybenzoic acid (DHBA) have been recorded using Fourier transform‐infrared spectroscopy (FT‐IR) and FT‐Raman measurements. The total energy calculations of DHBA were evaluated for various possible conformers. The spectra were interpreted with the help of normal coordinate analysis based on density functional theory (DFT) using standard B3LYP/6–31G* method for the most optimized geometry. The effect of intramolecular hydrogen bonding was discussed. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors, yielding fairly good agreement between observed and calculated frequencies. On the basis of the comparison between calculated and experimental results, assignments of fundamental modes were examined. Copyright © 2009 John Wiley & Sons, Ltd.