Critical test of PM3-calculated proton affinities
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 633–641, 13/20 March 1993
How to Cite
Burk, P., Herodes, K., Koppel, I. and Koppel, I. (1993), Critical test of PM3-calculated proton affinities. Int. J. Quantum Chem., 48: 633–641. doi: 10.1002/qua.560480857
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 6 JUL 1993
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 can be a valuable tool for investigation of proton affinities, when AM1 is not usable (for hypervalent compounds of second-row elements). © 1993 John Wiley & Sons, Inc.