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Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
Author(s) -
Mineva Tzonka,
Russo Nino,
Sicilia Emilia
Publication year - 1998
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/(sici)1096-987x(199802)19:3<290::aid-jcc3>3.0.co;2-o
Subject(s) - solvation , polarizable continuum model , chemistry , polarizability , isomerization , implicit solvation , gaussian , computation , computational chemistry , density functional theory , formalism (music) , thermodynamics , molecular dynamics , statistical physics , physics , molecule , algorithm , organic chemistry , mathematics , art , musical , visual arts , catalysis
An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density‐functional‐based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Cl − +CH 3 Cl→ClCH 3 +Cl − reaction and the thermodynamics of the Menschutkin reaction have also been investigated. Finally, the conformational behavior of the 1,2‐diazene cis–trans isomerization process in water was examined. Comparisons between the results obtained and the available experimental data and previous theoretical computations have been made. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 290–299, 1998