New molecular mechanics (MM3*) force field parameters for calculations on (eta(3)-allyl)palladium complexes with nitrogen and phosphorus ligands

Authors
Hagelin, H Akermark, B Norrby, PO
Citation
H. Hagelin et al., New molecular mechanics (MM3*) force field parameters for calculations on (eta(3)-allyl)palladium complexes with nitrogen and phosphorus ligands, ORGANOMETAL, 18(15), 1999, pp. 2884-2895
Citations number
92
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
ORGANOMETALLICS
ISSN journal
02767333 → ACNP
Volume
18
Issue
15
Year of publication
1999
Pages
2884 - 2895
Database
ISI
SICI code
0276-7333(19990719)18:15<2884:NMM(FF>2.0.ZU;2-G
Abstract
A force field for (eta(3)-allyl)palladium complexes with phosphorus and/or nitrogen ligands has been developed, based upon both X-ray and quantum chem ical reference data. The quality of the force field in structure prediction is checked by comparison to X-ray structures, including several not used i n the parametrization. The force field is also compared to alternative comp utational methods for structure prediction, including earlier force fields and two quantum chemical methods (PM3(tm) and B3LYP/LANL2DZ).