DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd0-Phosphine ComplexesReportar como inadecuado

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Advances in Physical Chemistry - Volume 2015 2015, Article ID 985268, 6 pages -

Research Article

Department of Inorganic Chemistry, University of Pécs, Ifjúság Útja 6, Pécs 7624, Hungary

János Szentágothai Research Centre, Ifjúság Útja 20, Pécs 7624, Hungary

MTA-TKI Research Group for Selective Chemical Syntheses, Pécs 7624, Hungary

Received 31 July 2015; Accepted 10 September 2015

Academic Editor: Dennis Salahub

Copyright © 2015 Tímea R. Kégl et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The oxidative addition of 4-substituted iodobenzenes on Pd0-PMe3 complexes has been studied at the BP86 level of theory including dispersion correction and solvation effect, with tetrahydrofuran as solvent. The bisphosphine pathway was found to be barrierless, whereas the monophosphine route is hampered by the high dissociation energy of trimethylphosphine. The reaction free energy of this step shows linear correlation with the Hammett constants of the para substituents with the most electron withdrawing groups being the most exergonic.

The present scientific contribution is dedicated to the 650th anniversary of the foundation of the University of Pécs, Hungary

Autor: Tímea R. Kégl, László Kollár, and Tamás Kégl

Fuente: https://www.hindawi.com/


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