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Density Functional Theory Calculations of Vibrational Frequencies and Molecular Structure of S-Methyl B-N-(4-Nitro Benzal) Methylene Dithiocarbazate

D. Kumar¹*, M. C. Agrawal¹, Bhoop singh¹, Hari Singh¹, Radha Tomar² and Kaman Singh³

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

Article Publishing History
Article Received on : 19 Apr 2008
Article Accepted on : 20 May 2008
Article Published :
Plagiarism Check: Yes

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ABSTRACT:

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

Copy the following to cite this article:

Kumar D, Agrawal M. C, Singh B, Singh H, Tomar R, Singh K. Density Functional Theory Calculations of Vibrational Frequencies and Molecular Structure of S-Methyl B-N-(4-Nitro Benzal) Methylene Dithiocarbazate. Mat.Sci.Res.India;5(1)

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