New Molecular Mechanics (MM3*) Force Field Parameters for Calculations on (η3-Allyl)palladium Complexes with Nitrogen and Phosphorus Ligands
- 1 July 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in Organometallics
- Vol. 18 (15) , 2884-2895
- https://doi.org/10.1021/om990153z
Abstract
No abstract availableKeywords
This publication has 30 references indexed in Scilit:
- Molecular Mechanics as a Predictive Tool in Asymmetric CatalysisPublished by American Chemical Society (ACS) ,1999
- Steric Influences on the Selectivity in Palladium-Catalyzed AllylationOrganometallics, 1997
- Variants of Solid‐State and Solution Structures of (η3‐Allyl)‐ {2‐[2′‐(diphenylphosphino)phenyl]‐4,5‐dihydrooxazole‐P,N}palladium(II) hexafluorophosphates and tetraphenylboratesHelvetica Chimica Acta, 1997
- First-Principles Investigation of Enantioselective Catalysis: Asymmetric Allylic Amination with Pd Complexes Bearing P,N-LigandsOrganometallics, 1996
- A comparison of conformational energies calculated by several molecular mechanics methodsJournal of Computational Chemistry, 1996
- Molecular Mechanics Predictions and Experimental Testing of Asymmetric Palladium-Catalyzed Allylation Reactions Using New Chiral Phenanthroline LigandsJournal of the American Chemical Society, 1996
- Molecular mechanics force fields for linear metallocenesJournal of the American Chemical Society, 1992
- Ligand-induced selective stabilization of the anti isomer in (.eta.3-allyl)palladium complexes: an attempt to control the E-Z stereochemistry in palladium-promoted allylic substitutionsJournal of the American Chemical Society, 1990
- Hessian-biased force fields from combining theory and experimentThe Journal of Chemical Physics, 1989
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985