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Anionic versus Neutral Protonation—An Ab Initio Analysis with a Triadic Formula
Author(s) -
Maksić Zvonimir B.,
Vianello Robert
Publication year - 2002
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20020816)3:8<696::aid-cphc696>3.0.co;2-c
Subject(s) - protonation , ab initio , chemistry , homolysis , computational chemistry , ab initio quantum chemistry methods , ionization , interpretation (philosophy) , proton affinity , molecule , affinities , ionization energy , proton , relaxation (psychology) , ion , stereochemistry , radical , physics , organic chemistry , quantum mechanics , programming language , social psychology , psychology , computer science
Interpretation of the intrinsic basicities and acidities of organic molecules is simplified by a triadic formula for the ab initio analysis of the proton affinities. The triadic formula accounts for ionization potentials according to Koopman' theorem, relaxation energies on electron ejection, and the homolytic bond association energies.