A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes

Authors
Lamprecht, D Lamprecht, GJ
Citation
D. Lamprecht et Gj. Lamprecht, A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes, J COMPUT CH, 21(8), 2000, pp. 692-703
Citations number
39
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
21
Issue
8
Year of publication
2000
Pages
692 - 703
Database
ISI
SICI code
0192-8651(200006)21:8<692:AMMFFF>2.0.ZU;2-O
Abstract
The main purpose of the development of an Rh(I) Carbonyl Phosphine force fi eld was to predict the molecular structure of Rh(I) complexes as well as to compute possible intermediates or transition states during the oxidative a ddition of CH3I to these complexes. (C) 2000 John Wiley & Sons, Inc.