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

Pekka Pyykkö; Wolfgang Schneider; Andreas Bauer; Angela Bayler; Hubert Schmidbaur

doi:10.1039/a608428a

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

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

61 Scopus citations

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.

Original language	English
Pages (from-to)	1111-1112
Number of pages	2
Journal	Chemical Communications
Issue number	12
DOIs	https://doi.org/10.1039/a608428a
State	Published - 1997

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

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.",

author = "Pekka Pyykk{\"o} and Wolfgang Schneider and Andreas Bauer and Angela Bayler and Hubert Schmidbaur",

year = "1997",

doi = "10.1039/a608428a",

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journal = "Chemical Communications",

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T1 - An ab initio study of the aggregation of LAuX molecules and [LAuL]+[XAuX]-ions

AU - Pyykkö, Pekka

AU - Schneider, Wolfgang

AU - Bauer, Andreas

AU - Bayler, Angela

AU - Schmidbaur, Hubert

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0002535728

U2 - 10.1039/a608428a

DO - 10.1039/a608428a

M3 - Article

AN - SCOPUS:0002535728

SN - 1359-7345

SP - 1111

EP - 1112

JO - Chemical Communications

JF - Chemical Communications

IS - 12

ER -

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

Abstract

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