Premium
Atomic charge calculations for quantitative structure—property relationships
Author(s) -
Dixon Steven L.,
Jurs Peter C.
Publication year - 1992
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.540130411
Subject(s) - property (philosophy) , ionic bonding , ion , charge (physics) , chemical physics , scheme (mathematics) , resonance (particle physics) , atomic charge , chemistry , computational chemistry , variety (cybernetics) , statistical physics , computer science , atomic physics , physics , mathematics , molecule , quantum mechanics , organic chemistry , mathematical analysis , philosophy , epistemology , artificial intelligence
A previously published empirical charge scheme has been adapted for use in studies of quantitative structure‐property relationships. New parameters have been developed to allow the inclusion of nitrates, nitriles, sulfides, thiols, thiophenes, and sulfoxides. No changes have been made to the original scheme, thus preserving all previous results. A few simple additions to the program have made it possible to calculate atomic charges in a variety of ionic structures containing a formally positive nitrogen or a formally negative oxygen. The results obtained for ions are consistent with a number of concepts surrounding the familiar inductive and resonance effects.