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Theoretical study of the electronic spectrum of binuclear gold(I) complexes
Author(s) -
Mendizabal Fernando,
OleaAzar Claudio
Publication year - 2005
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.20477
Subject(s) - chemistry , density functional theory , metal , excitation , transition metal , absorption spectroscopy , gold compounds , computational chemistry , physics , organic chemistry , quantum mechanics , combinatorial chemistry , catalysis
The electronic structure and the spectroscopic properties of [Au 2 (CS 3 ) 2 ] −2 , [Au 2 (pym‐2‐S) 2 ] (pym = pyrimidethiolate), [Au 2 (dpm) 2 ] +2 (dpm = bis(diphosphino)methane) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrum of these binuclear gold(I) complexes was calculated by single excitation time‐dependent (TD) method. All complexes showed a 1 (5 d σ* → 6 p σ) transition associated with a metal–metal charge transfer, which is strongly interrelated with the gold–gold distance. Furthermore, we have calculated the frequency of the gold–gold vibration (ν Au2 ) on the above complexes. The values obtained are theoretically in agreement with experimental range. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005