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Solvent‐Effect investigations through the use of an extended born equation
Author(s) -
Gersten Joel I.,
Sapse Anne Marie
Publication year - 1985
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.540060518
Subject(s) - aziridine , solvent , chemistry , molecule , solvent effects , dipole , ion , computational chemistry , inorganic chemistry , organic chemistry , ring (chemistry)
A corrected Born equation, which describes the solute‐dipolar solvent interaction by placing the charges of the atoms of the solute at their position in space inside a spherical cavity of the solvent, is used to calculate the solvent effect on three systems: the hydrated OH − ion, the lithiated aziridine, and the lithiated oxirane. It is found that the solvent effect stabilizes the addition of a water molecule to the OH − (H 2 O) 3 system with the additional water acting as a proton donor. It is also found that the lithiation energy of aziridine and oxirane which are found to be 47 and 43 kcal/mol in gas‐phase, respectively, decrease to 32 and 23 kcal/mol in water solution.