Issue 16, 2007
From the journal:

Chemical Communications

Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate†

Lidong Zhang,a   Daiqian Xie,*a   Dingguo Xub  and  Hua Guo*b  

* Corresponding authors

a Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of China
E-mail: dqxie@nju.edu.cn

b Department of Chemistry, University of New Mexico, Albuquerque, NM 87131, USA
E-mail: hguo@unm.edu

Abstract

Supermolecule density functional theory calculations show that solvent is responsible for the concerted transition state in alkaline hydrolysis of p-nitrophenyl phosphate suggested by heavy atom kinetic isotope effects.

Graphical abstract: Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate

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Article information

DOI
https://doi.org/10.1039/B617946K
Article type
Communication
Submitted
08 Dec 2006
Accepted
23 Jan 2007
First published
06 Feb 2007

Chem. Commun., 2007, 1638-1640

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Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate

L. Zhang, D. Xie, D. Xu and H. Guo, Chem. Commun., 2007, 1638 DOI: 10.1039/B617946K

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