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Modeling Ions through Conjugation Operators
Author(s) -
Foisy M.,
Fosdick S.,
Wicke C.,
Mavrovouniotis M. L.
Publication year - 2008
Publication title -
developments in chemical engineering and mineral processing
Language(s) - English
Resource type - Journals
eISSN - 1932-2143
pISSN - 0969-1855
DOI - 10.1002/apj.5500060305
Subject(s) - heterolysis , ion , dissociation (chemistry) , chemical physics , dispersion (optics) , chemistry , charge (physics) , computational chemistry , molecular physics , atomic physics , materials science , physics , quantum mechanics , organic chemistry , catalysis
In the chemical structures of ions, integer charges are nominally placed on particular atoms. But the properties of ions are affected by the dispersion of these charges to neighboring atoms. In order to account for the dispersion of charge, we propose the use of conjugation operators to model the chemical structures of ions. As a demonstration, an estimation method for the heterolytic bond dissociation energies associated with alcohol anions is derived from this type of model.