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Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian
Author(s) -
Forti Flavio,
Barril Xavier,
Luque F. Javier,
Orozco Modesto
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20814
Subject(s) - solvation , transferability , hamiltonian (control theory) , parametrization (atmospheric modeling) , implicit solvation , chemistry , statistical physics , computational chemistry , thermodynamics , molecule , chemical physics , physics , mathematics , quantum mechanics , organic chemistry , mathematical optimization , logit , radiative transfer , statistics
Abstract 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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008