Title: 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
Abstract: 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 radiusabout 1.7 Åaccords 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 π-acceptor ligands were accurately reproduced by using the same van der Waals parameters.
Publication Year: 1998
Publication Date: 1998-07-01
Language: en
Type: article
Indexed In: ['crossref', 'pubmed']
Access and Citation
Cited By Count: 94
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