Journal :   Asian Journal of Research in Chemistry

Volume No. :   7

Issue No. :  1

Year :  2014

Pages :   62-66

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Theoretical Functional Calculations (DFT) Studies of Structural Properties of 1-Benzoyl-3-[(2-benzyl Sulfanyl) phenyl]thiourea with Comparison of Experimental Data



Address:   Shima Siahgali*, Shahriar Ghammamy
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran.
*Corresponding Author
DOI No:

ABSTRACT:
In this paper, we report an inter-comparison of various physical and electronic properties of C21H18N2OS2 The molecular geometry, vibrational frequencies, energies and natural bond orbital (NBO) in the ground state are calculated by using the DFT (B3LYP) methods with LANL2DZ. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.
KEYWORDS:
Theoretical Functional Calculations (DFT) Studies of Structural Properties of 1-Benzoyl-3-[(2-benzyl Sulfanyl) phenyl]thiourea with Comparison of Experimental Data.
Cite:
Shima Siahgali, Shahriar Ghammamy. Theoretical Functional Calculations (DFT) Studies of Structural Properties of 1-Benzoyl-3-[(2-benzyl Sulfanyl) phenyl]thiourea with Comparison of Experimental Data. Asian J. Research Chem 7(1): January 2014; Page 62-66.
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