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

被引：33
作者：
Hagelin, H
Svensson, M
Åkermark, B
Norrby, PO
机构：
[1] Royal Danish Sch Pharm, Dept Med Chem, DK-2100 Copenhagen, Denmark
[2] Royal Inst Technol, Dept Chem, S-10044 Stockholm, Sweden
来源：
ORGANOMETALLICS | 1999年 / 18卷 / 22期
关键词：
D O I：
10.1021/om990228z
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Molecular mechanics parameters have been developed for palladium-olefin complexes with phosphorus Ligands, based on a combination of crystal structure and quantum chemical data. The bonding to palladium was described by a valence 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 recent application in palladium-assisted allylic alkylation.
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页码：4574 / 4583
页数：10
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