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.
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - 1 Jan 1997|
- Integrated molecular orbital molecular mechanics
- Organic and inorganic halogen atoms
- Van der Waals radii