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Semiempirical evaluation for proton affinities of phosphorus compounds
Author(s) -
Pierini Adriana B.,
Duca José S.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480602
Subject(s) - protonation , affinities , chemistry , substituent , proton affinity , computational chemistry , proton , ab initio , phosphorus , ab initio quantum chemistry methods , binding affinities , stereochemistry , organic chemistry , ion , molecule , physics , nuclear physics , biochemistry , receptor
We here report the AM 1 and PM 3 evaluation of proton affinities for phosphorus compounds. The substituent effects, the preferred site of protonation, and the geometry changes produced upon protonation are discussed in terms of the present semiempirical calculations that are compared with experimental data and previous ab initio results. © 1993 John Wiley & Sons, Inc.