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DOI: 10.1039/A608428A (Paper) Reference Section for: Chem. Commun., 1997, 1111-1112

An ab initio study of the aggregation of LAuX molecules and [LAuL]+[XAuX]- ions

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Pekka Pyykkö, Wolfgang Schneider, Andreas Bauer, Angela Bayler and Hubert Schmidbaur

Abstract

Pseudopotential ab initio calculations on dimers and tetramers of formula {[(H3P)2Au]+[AuCl2] -}n (n = 1, 2) which are the products of a ligand distribution of systems (H3PAuCl)2n, show that the different experimentally observed structures are actually energetically quite comparable.

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