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