Computational study on the structures, energetics and reactivity of some novel chemical systems

Abstract

We have applied different theoretical models to investigate a number of chemical systems. These investigations include: (i) a Gaussian-3(G3), Gaussian-3X, CCSD (T)/CBS study of the structures and energetics of nitrogen oxides; (ii) a Gaussian-3(G3), Gaussian-3X, CCSD(T)/CBS study of the structures and energetics of sulfur compounds; (iii) an ab initio study of the effects of BF3 and other Lewis acids on the oxidation of CH4 by some transition state oxo species, including FeO42-, VO43-, MnO4-, CrO42- and HCrO4-. The results of each of these projects are reported in a self-contained chapter in the thesis. In these studies, reasonable to excellent agreement is obtained between our computational structural and energetic results and available experimental data. This agreement lends confidence to those results with no experimental data for comparison. In addition, some of the reaction transition states are found.