Hydrolysis of Phosphorus Esters: A Computational Study
Final rept. Oct 2000-Feb 2003
EDGEWOOD CHEMICAL BIOLOGICAL CENTER ABERDEEN PROVING GROUND MD
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Computational chemistry was used to elucidate the reaction paths, transition structures, and energies of activation for the hydrolysis of a series of phosphinate, phosphonate, and phosphate esters. Calculations were performed at the Hartree-Fock level of theory with the density functional theory and 2nd order Moller-Plesset level using the 6-311G2d.2p basis set. The SCI-PCM continuum solvation model was also used to determine the roll that solvation plays in stabilizing the various transition structures. Transition structures containing one andor two water molecules had lower energies than those with no water because the water served as a bridge for transporting the proton from the nucleophile to the leaving group on the other side of the molecule.
- Industrial Chemistry and Chemical Processing