van der Waals radii of Pt(II) and Pd(II) in molecular mechanics models and an analysis of their relevance to the description of axial M•••H(-C), M•••H(-N), M•••S and M•••M (M = Pd(II) or Pt(II)) interactions

被引：92

作者：

Hambley, TW ^{[1
]}

机构：

[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia

来源：

INORGANIC CHEMISTRY | 1998年 / 37卷 / 15期

关键词：

D O I：

10.1021/ic971392m

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Parameters have been developed for the molecular mechanics modeling of nonbonded interactions involving Pt(II) and Pd(II). The value obtained for the van der Waals radius-about 1.7 Angstrom-accords well with the value proposed by Bondi (J. Chem. Phys. 1964, 68, 441-451). This model has been used to investigate close M ... H(-C), M ... H(-N), M ... H(-O), M ... S, and M ... M (M = Pd(II) or Pt(II)) contacts that have previously been described as weak or agostic bonds. It is argued that the M ... H(-C) interactions are best described as van der Waals interactions that are in the repulsive region but the results are in accord with the description of M ... H(-N) and M ... H(-O) contacts as weak hydrogen bonds. M ... S and M ... M separations in systems without pi-acceptor ligands were accurately reproduced by using the same van der Waals parameters.

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页码：3767 / 3774

页数：8

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