Physical Sciences and Mathematics Commons^™

Modeling Chemical Reactions In Aqueous Solutions, Osman Uner

Graduate Theses and Dissertations

The energy barriers for SN2 ligand exchange reactions between the chloride anion and para-substituted benzyl chlorides were investigated both in water solution and in the gas phase by using quantum chemical simulations at the DFT and Hartree-Fock levels. The question addressed was the effect of the solvent (water) and of the substituent on the barrier height. The para substitutient groups included NH2, OH, OCH3, CH3, C(CH3)3, H, F, Cl, Br, I, CF3, CN, NO2, and SO3- . The calculations in aqueous solution were carried out with the recently developed Ultrafast Monte Carlo method using the TIP3P explicit water model. The …