Author: Zahid Khan, Zahida Tasneem Maqsood and Asad Tanoli
Publishing Date: 2016
Volume 29 Issue 6
Schiff bases are versatile organic compounds and are widely studied for their broad range of biological applications. Extensive experimental data is available on these compounds but theoretical aspects are not comprehensively studied so far. This paper reports quantum mechanical calculation of a Schiff base to theoretically explore the electronic structure. Semi empirical (Austin Model 1, and Parametric Method 3) methods were employed to predict the optimized geometry and calculate various electronic properties e.g. IR vibrations, frontier molecular energy levels, total energies, dipole moments and some thermo chemical properties.
KEYWORDS: Computational Chemistry, semi empirical calculation, Schiff base.