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π‐Electronic communication through mono and multinuclear gold(I) complexes
Author(s) -
Palusiak Marcin,
Fonseca Guerra Célia,
Bickelhaupt F. Matthias
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22187
Subject(s) - density functional theory , chemistry , ligand (biochemistry) , valence (chemistry) , computational chemistry , electronic structure , acceptor , quantum mechanics , physics , organic chemistry , receptor , biochemistry
We have theoretically studied gold(I) complexes of the type L 1 ‐Au I ‐L 2 and HCN‐[Au I ‐CN] n ( n = 1–8) using relativistic density functional theory at ZORA‐BP86/TZ2P. Our purpose, besides determining structure and stability, is to analyze the bonding in our model systems in the conceptual framework of Kohn–Sham molecular orbital theory in combination with a quantitative bond energy decomposition scheme and analysis of the charge distribution. We focus on the π‐bonding interaction for a given ligand‐gold coordination bond and how this is affected by the presence of the other ligand. We find pronounced π‐electronic communication through the gold(I) valence shell in complexes that involve a π‐donor as well as a π‐acceptor ligand. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009