Quantum Chemical Studies Of Molecule Structure And Chemical Reaction Process

This thesis focuses on application of quantum chemical calculation to the study ofhydride transfer process on zeolite, the chemical shift calculation of drug molecular, andsurface acidity of MoO₃/SnO₂ catalytst.1. DFT method was applied to study the hydride transfer process of ethane and ethaneon industrially important H-Beta zeolite. The reaction mechanism were also studiedthrough the energy and structure profiles of the transition state and adsorptioncomplexes. We also discussed the effect of alkylation reaction on the frameworkstructure of H-Beta zeolite.2. The quantum chemical calculation were employed to calculate the chemical shift ofacyl esters of salicylic acid molecule. Based on comparision between thecalculational and experimental result, the performance were evalucated which aimsto give a guidance to chose the proper method and basis set.3. The NMR method and quantum chemistry were combined to study the surfaceacidity of MoO₃/SnO₂ catalytst.