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A theoretical study of solvation energies of FCH 2 COO − , FCH 2 COOH, and F 2 CHCOO −
Author(s) -
Jain Duli C.,
De Gale Denyse,
Sapse AnneMarie
Publication year - 1989
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.540100807
Subject(s) - solvation , chemistry , molecule , implicit solvation , computational chemistry , physics , atomic physics , organic chemistry
A continuum and a discrete‐continuum models are used to determine the solvation energies of FCH 2 COO − , FCH 2 COOH, and F 2 CHCOO − . For the anions, the continuum model provides results closer to the experiment, while for the acid, the addition of one water molecule improves the continuum‐only energy.