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Calculations of heat of solvation by a simple electrostatic approach to molecular interactions
Author(s) -
Cachau R. E.,
Villar H. O.,
Castro E. A.
Publication year - 1992
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19920100202
Subject(s) - chemistry , solvation , molecule , simple (philosophy) , chemical polarity , polar , computational chemistry , standard enthalpy of formation , ion , perturbation theory (quantum mechanics) , chemical physics , thermodynamics , organic chemistry , quantum mechanics , philosophy , physics , epistemology
An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented. The formula is entirely electrostatic and the expression used is verified by means of perturbation theory. This formula is tested for several ion‐molecule and molecule‐molecule pairs. It is also applied to estimate the heat of hydration of simple salts.