ISSN:
1432-2234
Schlagwort(e):
Key words: Van der Waals radii
;
Organic and inorganic halogen atoms
;
Integrated molecular orbital molecular mechanics
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract. The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mechanics van der Waals radii for halogen elements. A simple procedure is proposed for the calculation of corrected van der Waals radii, and the application of the corrected radius for chloride is shown to improve substantially the results for the systems under test.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050216
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