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Issue 4, 2016
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Back to basics: identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska's complex

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Abstract

The mechanism of methylation of Vaska's complex trans-[ClIr(CO)(PPh3)2] by trimethylgallium was studied and the identification of the spectroscopically detected intermediates was achieved with the aid of computational methods. The reaction pathway, computed by means of density functional theory (M05-2X-D3/def2-SVP), involves the initial formation of a chloride-bridged adduct trans-[(Cl·GaMe3)Ir(CO)(PPh3)2] to then proceeds to a transition state [(μ2-Cl,C-ClMeGaMe2)Ir(CO)(PPh3)2]. This transition state subsequently evolves to the methylated adduct [MeIr(CO)(PPh3)2·(GaMe2Cl)] to finally release the alkylated product trans-[MeIr(CO)(PPh3)2] together with GaMe2Cl.

Graphical abstract: Back to basics: identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska's complex

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Article information


Submitted
10 Oct 2015
Accepted
17 Dec 2015
First published
22 Dec 2015

RSC Adv., 2016,6, 3386-3392
Article type
Paper
Author version available

Back to basics: identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska's complex

C. J. Durango-García, S. Jalife, J. L. Cabellos, S. H. Martínez, J. O. C. Jimenez-Halla, S. Pan, G. Merino and V. Montiel-Palma, RSC Adv., 2016, 6, 3386
DOI: 10.1039/C5RA20969B

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