Abstract
The origin of the solvent effects on the free energy of activation for the isomerization of N,N-dimethylformamide in water, CHCl3 and CCl4 has been investigated through statistical mechanical simulations using the combined quantum mechanical and molecular mechanical AM1/OPLS potential. The differential solvations between the ground state and transition state in various solvents can be attributed to the differences in molecular dipole moments in solution, and to the solvent polarization effects. In polar solvents, DMF is polarized more favorably in the ground state than in the rotated conformers, leading to greater solvent contributions. The modest solvent effects in CCl4 are a reflection of its much smaller dielectric constant.
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