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Solvent Effect on Concertedness of the Transition State in the Hydrolysis of p -Nitrophenyl Acetate

2005; American Chemical Society; Volume: 7; Issue: 11 Linguagem: Inglês

10.1021/ol0502836

1523-7060

Daiqian Xie, Yanzi Zhou, Dingguo Xu, Hua Guo,

Chemical Reactions and Mechanisms

[reaction: see text]. The reaction pathway for the alkaline hydrolysis of p-nitrophenyl acetate is investigated using density functional theory. It is shown that solvent plays an indispensable role in shaping the concerted transition state. The concertedness of this transition state is supported by good agreement with the measured kinetic isotope effects.