Journal :   Asian Journal of Research in Chemistry

Volume No. :   7

Issue No. :  7

Year :  2014

Pages :   677-680

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Theoretical and Density Functional Theory (DFT) studies for the organic compound: 2-Amino-6-chloro-N-methylbenzamide



Address:   Amir Lashgari, Shahriar Ghammamy, Masomeh Shahsavari*
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran.
*Corresponding Author
DOI No:

ABSTRACT:
In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy paths of C8H9ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C8H9ClN2O.
KEYWORDS:
C8H9ClN2O, LUMO and HOMO, DFT, bond angles, bond length.
Cite:
Amir Lashgari, Shahriar Ghammamy, Masomeh Shahsavari. Theoretical and Density Functional Theory (DFT) studies for the organic compound: 2-Amino-6-chloro-N-methylbenzamide. Asian J. Research Chem. 7(7): July 2014; Page 677-680.
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