Asian Journal of Research In Chemistry
  • Year: 2014
  • Volume: 7
  • Issue: 7

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

  • Author:
  • Amir Lashgari, Shahriar Ghammamy, Masomeh Shahsavari
  • Total Page Count: 4
  • Page Number: 677 to 680

Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

*Corresponding Author E-mail: Ikiu2014@gmail.com

Online published on 28 August, 2014.

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