ISSN:
0947-6539
Keywords:
ab initio calculations
;
bond theory
;
closed-shell attraction
;
gold
;
relativistic effects
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We study the dependence of the aurophilic attraction (AuI-AuI) in perpendicular model systems of the type [(ClAuPH3)2] on the ab initio method, basis set and different pseudopotentials used, and on relativity. The effects of varying the „halogen“ (X = F, H, Cl, Me, Br, -C≡CH, I), the „phosphine“ (L = PH3, PMe3, -N≡CH) and the metal (M = Cu, Ag, Au) on the M-M′ interaction of the [(XML)2] dimer are also studied. The depth of the interaction potential increases with the softness of the group X. It decreases by 27% for M = Au, X = Cl and L = PH3 if relativistic effects are omitted at fixed geometry.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/chem.19970030911
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