Computational studies of solvent effects in organic chemistry.

摘要

Solvent effects on organic compounds are investigated by XSOL, a combined quantum mechanical and molecular mechanical (QM/MM) method developed with statistical mechanical integral equation theories of liquids. XSOL is computationally efficient and successful in providing both qualitative and quantitative insight about solvation with water or organic solvents. The other part of my research has been accomplished by Monte Carlo simulations. Significant electronic polarization effects have been discovered on tautomeric equilibria of hydroxypyridine in aqueous and organic solutions. Empirical potential functions that include explicit polarization terms for liquid alcohols have been generated. Substituent and solvent effects on the Claisen rearrangement reactions in the gas phase and in water have been studied.