title: Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate.
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.
authors.affiliation: 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.
authors.forename: Lidong
authors.initials: L
authors.lastname: Zhang
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie
authors.forename: Dingguo
authors.initials: D
authors.lastname: Xu
authors.forename: Hua
authors.initials: H
authors.lastname: Guo
mesh_terms: D000468:Alkalies; D006868:Hydrolysis; D008958:Models, Molecular; D015394:Molecular Structure; D009596:Nitrophenols / Q000737:chemistry*; D009943:Organophosphorus Compounds / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*
chemical_list: D000468:Alkalies; D009596:Nitrophenols; D009943:Organophosphorus Compounds; D012997:Solvents; C008644:nitrophenylphosphate