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Solvent-Effect investigations through the use of an extended born equation

โœ Scribed by Joel I. Gersten; Anne Marie Sapse

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
397 KB
Volume
6
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

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 OHion, the lithiated aziridine, and the lithiated oxirane. It is found that the solvent effect stabilizes the addition of a water molecule to the OH-(HZO), 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.

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