A Comparison Between Different Properties of Bromoxynil and Dichlobenil by DFT Method

R.P. Singh grewal; Girija sharma

Asian Journal of Biological and Life Sciences ,2017,6,2,380-384.

Published:August 2017

Type:Short Communication

Authors:

R.P. Singh grewal,
and Girija sharma

Author(s) affiliations:

R.P. Singh grewal ^1,*, Girija sharma²

¹Applied Sciences Department, Guru Nanak Dev Engineering College, Ludhiana, Punjab, INDIA.

²Research Scholar IKGPTU, Jalandhar, Punjab, INDIA.

Abstract:

In this work, we perform a set of quantum mechanical calculations on compounds bromoxynil and Dichlobenil. Various properties bond length, dipole moment, energy, HOMO-LUMO energy gap studied by using DFT method in Gaussian calculations. The stability and chemical reactivity have been studied.

Keywords:DFT, Dipole moment, HOMO-LUMO, Nitrile Herbicides