TY - JOUR
T1 - Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance
AU - Ujaque, Gregori
AU - Maseras, Feliu
AU - Eisenstein, Odile
PY - 1997/1/1
Y1 - 1997/1/1
N2 - 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.
AB - 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.
KW - Integrated molecular orbital molecular mechanics
KW - Organic and inorganic halogen atoms
KW - Van der Waals radii
UR - https://www.scopus.com/pages/publications/0031536793
U2 - 10.1007/s002140050216
DO - 10.1007/s002140050216
M3 - Article
SN - 1432-881X
VL - 96
SP - 146
EP - 150
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 3
ER -