The microscopic validity of linear free energy relationships for adiabatic reactions in solutions is examined using computer simulation methods and realistic potential surfaces. The simulations consider hydride transfer reactions within a class of NAD+ analogues. The potential surfaces of the reacting systems are evaluated by the empirical valence bond approach and the corresponding diabatic and adiabatic free energy functions are calculated by a free energy perturbation/umbrella-sampling approach. Quantum mechanical corrections of the activation energies are evaluated by the quantized classical path method. It is demonstrated that a single adjustable parameter that scales

Studies on the proton transfers in water clusters (H,O), (n = 2, 3, 4, 5, 6). and in DNA base pairs, adenine-thymine base pair, and guanine-cytosine base pair. have been done by using the potentiai functions of polarization model for water and ab initio SCF method with STO-~G basis set for base pairs. respectively.

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Isoindole derivatives R 0140Novel N-Hydroxymethylation of Phthalimide by Titanium Dioxide Photocatalyst in Methanol. -Irradiation of phthalimide (I) in MeOH in the presence of TiO 2 affords compound (III) as the final product. Its chemical yield depends on the amount of water in the solvent. -(LEE, H.