超分子密度泛函计算表明，溶剂在对硝基苯磷酸酯的碱性水解中起关键作用。
Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate.
作者信息
Zhang Lidong, Xie Daiqian, Xu Dingguo, Guo Hua
机构信息
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.
出版信息
Chem Commun (Camb). 2007 Apr 28(16):1638-40. doi: 10.1039/b617946k. Epub 2007 Feb 6.
DOI:10.1039/b617946k
PMID:17530085
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.
摘要
超分子密度泛函理论计算表明，溶剂是由重原子动力学同位素效应所表明的对硝基苯磷酸酯碱性水解中协同过渡态的原因。
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