Calculations of heat of solvation by a simple electrostatic approach to molecular interactions

Autor:	H. O. Villar, R. E. Cachau, Eduardo A. Castro
Rok vydání:	2010
Předmět:	Molecular interactions Chemistry Computational chemistry Simple (abstract algebra) Chemical polarity Solvation Thermodynamics Polar General Chemistry Physics::Chemical Physics Perturbation theory Standard enthalpy of formation Ion
Zdroj:	Chinese Journal of Chemistry. 10:107-116
ISSN:	1001-604X
DOI:	10.1002/cjoc.19920100202
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e263027f70903d4b090ab7122faafd98 https://doi.org/10.1002/cjoc.19920100202 Zobrazit plný text záznamu Plný text