Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian.
|Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian.
|Year of Publication
|Forti, Flavio, Barril Xavier, F Luque Javier, and Orozco Modesto
|J Comput Chem
|Chemical, Computer Simulation, Computers, Ions, Models, Solvents, Surface Properties
The need to simulate large-sized molecules or to deal with large series of compounds is a challenging topic in computational chemistry, which has stimulated the development of accurate semiempirical methods, such as the recently reported Recife Model 1 (RM1; J Comput Chem 2006, 27, 1101). Even though RM1 may prove to be of value simply due to the enhanced quantitative accuracy in gas phase, it is unclear how the new parameters optimized for RM1 affect the suitability of this semiempirical Hamiltonian to study chemical processes in condensed phases. To address this question, we report the parametrization of the MST/RM1 continuum model for neutral solutes in water, octanol, chloroform and carbon tetrachloride, and for ions in water. The results are used to discuss the transferability of the solvation parameters implemented in previous MST/AM1 and MST/PM3 models.