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Synthesis and properties of gold alkene complexes: crystal structure of [Au(bipyoXyl)(η2-CH2CHPh)](PF6) and DFT calculations on the model cation [Au(bipy)(η2-CH2CH2)]+

Cinellu, Maria Agostina and Minghetti, Giovanni and Cocco, Fabio and Stoccoro, Sergio and Zucca, Antonio and Manassero, Mario and Arca, Massimiliano (2006) Synthesis and properties of gold alkene complexes: crystal structure of [Au(bipyoXyl)(η2-CH2CHPh)](PF6) and DFT calculations on the model cation [Au(bipy)(η2-CH2CH2)]+. Dalton Transactions, Vol. 2006 (48), p. 5703-5716. eISSN 1477-9234. Article.

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DOI: 10.1039/B610657A

Abstract

Unprecedented 16-electron gold(I) olefin complexes of general formula [Au(bipyR,R′)(η2-olefin)](PF6) and [Au2(bipyR,R′)2(µ-η22-diolefin)](PF6)2 (bipyR,R′ = 6-substituted-2,2′-bipyridine) have been prepared by reaction of dinuclear gold(III) oxo complexes [Au2(bipyR,R′)2(µ-O)2](PF6)2 with the appropriate olefin. The X-ray crystal structures of two mononuclear complexes (olefin = styrene) show in-plane coordination of the olefin and a CC bond distance considerably lengthened with respect to the free olefin. The spectroscopic properties of the complexes are discussed and compared with those of analogous d10 metal derivatives. Both structural and spectroscopic information indicate a substantial contribution of π-back-donation to the Au–olefin bond in the three-coordinate species. Theoretical calculations carried out at the hybrid-DFT level on the model compound [Au(bipy)(η2-CH2CH2)]+ show excellent agreement with the experimental findings giving in addition an estimate of a π-back-bonding contribution higher than that of the σ-bonding.

Item Type:Article
ID Code:4288
Status:Published
Refereed:Yes
Uncontrolled Keywords:Gold alkene complexes, π-back-bonding, σ-bonding
Subjects:Area 03 - Scienze chimiche > CHIM/03 Chimica generale e inorganica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Royal Society of Chemistry
eISSN:1477-9234
Deposited On:28 Jul 2010 10:59

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