Estimation of Phosphate Ester Hydrolysis Rate Constants. II. Acid and General Base Catalyzed Hydrolysis
作者： Tad Whiteside , Lionel Carreira , Said Hilal
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摘要: SPARC (SPARC Performs Automated Reasoning in Chemistry) chemical reactivity models were extended to calculate acid and neutral hydrolysis rate constants of phosphate esters water. The is calculated from the energy difference between initial transition states reactant molecule. This a function reference internal external perturbations rate. are comprised electrostatic resonance effects. quantify solute-solvent interactions based on dielectric constant solvent steric size substituent groups. model has been tested against 89 observed at multiple temperatures. RMS deviation versus values was 1.08 log M−1 s−1. 83 over variety 0.41 log M−1 s−1.
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