Density Functional Theory Calculations of Vibrational Frequencies and Molecular Structure of S-Methyl B-N-(4-Nitro Benzal) Methylene Dithiocarbazate
1Centre of Research for Chemical Sciences, Post Graduate Department of Chemistry, SMS Government Model Science College, Gwalior (India)
2School of Studies in Chemistry, Jiwaji University, Gwalior (India)
3Department of Chemistry, Lucknow University, Lucknow (India)
DOI : http://dx.doi.org/10.13005/msri/050120
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The vibrational frequencies and molecular geometry of the title compound are examined theoretically using the density functional theory (DFT) B1LYP, B3LYP, B3P86 and B3PW91 methods. For vibrational frequencies, the correlation coefficients obtained for B1LYP, B3LYP, B3P86, and B3PW91 methods are 0.998, 0.999, 0.998 and 0.998, respectively. B3LYP method provides most satisfactory correlation (CC=0.999) between experimental and calculated fundamental vibrational frequencies. For bond length correlation coefficients for B1LYP, B3LYP, B3P86 and B3PW91 methods are 0.997, 0.996, 0.994 and 0.995, respectively. For bond angle correlation coefficients for B1LYP, B3LYP, B3P86 and B3PW91 methods are 0.954, 0.952, 0.978 and 0.976, respectively. B1LYP and B3P86 yields highest correlation (CC=0.997 and 0.978) for bond length and bond angle, respectively.
KEYWORDS:Density functional theory (DFT) methods; B1LYP; B3LYP; B3P86; and B3PW91
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772 Accepted on: 20 May 2008
