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
  • DOI:
  • Page Number: 677 to 680

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

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