Molecular mechanics (MM3*) force field parameters for calculations on palladium olefin complexes with phosphorus ligands

Authors
Hagelin, H Svensson, M Akermark, B Norrby, PO
Citation
H. Hagelin et al., Molecular mechanics (MM3*) force field parameters for calculations on palladium olefin complexes with phosphorus ligands, ORGANOMETAL, 18(22), 1999, pp. 4574-4583
Citations number
76
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
ORGANOMETALLICS
ISSN journal
02767333 → ACNP
Volume
18
Issue
22
Year of publication
1999
Pages
4574 - 4583
Database
ISI
SICI code
0276-7333(19991025)18:22<4574:MM(FFP>2.0.ZU;2-1
Abstract
Molecular mechanics parameters have been developed for palladium-olefin com plexes with phosphorus Ligands, based on a combination of crystal structure and quantum chemical data. The bonding to palladium was described by a val ence bond approach, with interactions between the olefin and other ligands modeled by a combination of van der Waals forces and torsional interactions . The accuracy of the derived force field is discussed and tested for a rec ent application in palladium-assisted allylic alkylation.