Solvent effect on concertedness of the transition state in the hydrolysis of p-nitrophenyl acetate.
[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.
Xie
Daiqian
D
Department of Chemistry, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093, People's Republic of China. dqxie@nju.edu.cn
Zhou
Yanzi
Y
Xu
Dingguo
D
Guo
Hua
H