Modeling the Hydrolysis of Phosphonate and Phosphate Esters
Abstract
We proposed to develop and apply new computational chemistry techniques for predicting the structure and reactivity of phosphorus-containing compounds in aqueous solution. Early efforts were to (i) refine a basis set that optimally balances efficiency and flexibility for ab initio calculations on molecules containing phosphorus, (ii) extend our quantum mechanical Generalized Born/Surface Tension continuum solvation models (the SMx series of models) to ab initio self-consistent field implementations, and (iii) begin exploring gas-phase potential energy surfaces for hydrolysis and nucleophilic substitution reactions of phosphonate and phosphate esters and ester derivatives. The intent of the latter effort was to provide potentially useful starting points for calculations including the effect of aqueous solvation, and moreover to permit an evaluation of exactly how important those effects are in controlling structure and reactivity.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 22, 2001
- Accession Number
- ADA414307
Entities
People
- Christopher Cramer
Organizations
- University of Minnesota