| Abstract
| - The suitability of the self-consistent reaction field (SCRF)strategy for the study of solutes in chloroformsolution has been examined. The SCRF method developed by Miertus,Scrocco and Tomasi (MST) has beenparametrized at both ab initio 6-31G* and semiempirical AM1, MNDO, andPM3 levels. The reliability ofthe MST/SCRF model has been assessed from the comparison with resultsderived from classical MonteCarlo−free energy perturbation simulations and from mixed MonteCarlo−quantum mechanical/molecularmechanical computations, as well as with experimental data. Theparametrized MST/SCRF method estimatesthe free energy of solvation with a root-mean-square deviation of 0.4kcal/mol from the experimental valuefor the molecules studied. Further confidence in the optimizedmethod stems from its ability to reproducethe tautomeric change of 2- and 4-pyridone upon transfer from gas phaseto chloroform and the partitioncoefficient for compounds not considered in the parametrization.The results indicate the suitability of theMST/SCRF model for the study of solvent effects in dilute chloroformsolutions.
|
