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RESEARCH PRODUCT
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
Iñaki TuñónSilvia FerrerVioleta López-canutVicent MolinerJavier Ruiz-perníasubject
Reaction mechanismAqueous solutionMolecular modelChemistryThermodynamicsKinetic energyComputer Science Applicationssymbols.namesakePolarizabilityKinetic isotope effectPhysics::Atomic and Molecular ClustersMolecular mechanismsymbolsPhysics::Atomic PhysicsPhysical and Theoretical ChemistryHamiltonian (quantum mechanics)description
We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The theoretical predictions of kinetic isotope effects (KIEs) are in very good agreement with the experimental data, confirming a concerted asynchronous molecular mechanism. In addition, comparison of high level DFT theory with semiempirical AM1/d Hamiltonian has allowed checking the reliability of the later to be used in modeling very large molecular models containing phosphorus atoms.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-11-27 | Journal of Chemical Theory and Computation |