CRITICAL TEST OF PM3-CALCULATED PROTON AFFINITIES

Authors
BURK P HERODES K KOPPEL I KOPPEL I
Citation
P. Burk et al., CRITICAL TEST OF PM3-CALCULATED PROTON AFFINITIES, International journal of quantum chemistry, 1993, pp. 633-641
Citations number
16
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Year of publication
1993
Supplement
27
Pages
633 - 641
Database
ISI
SICI code
0020-7608(1993):<633:CTOPPA>2.0.ZU;2-U
Abstract
Proton affinities have been calculated for 119 compounds using the PM3 semiempirical molecular orbital model. PM3 seems to be not as good as AM1 for the calculation of proton affinities. At the same time, it ca n be a valuable tool for investigation of proton affinities, when AM1 is not usable (for hypervalent compounds of second-row elements). (C) 1993 John Wiley and Sons, Inc.