title: Semi empirical insights into the electronic structure of an isatin derived bis Schiff base.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Zahid
authors.initials: Z
authors.lastname: Khan
authors.affiliation: Department of Chemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Zahida Tasneem
authors.initials: ZT
authors.lastname: Maqsood
authors.affiliation: Department of Chemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Asad
authors.initials: A
authors.lastname: Tanoli
mesh_terms: D003198:Computer Simulation; D004339:Drug Compounding; D004583:Electrons; D036262:Empirical Research; D007510:Isatin / Q000737:chemistry*; D008958:Models, Molecular; D015233:Models, Statistical; D015394:Molecular Structure; D011789:Quantum Theory; D012545:Schiff Bases / Q000737:chemistry*; D014732:Vibration
chemical_list: D012545:Schiff Bases; D007510:Isatin