Kégl, Tímea and Kollár, László and Kégl, Tamás (2015) DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes. Advances in Physical Chemistry. pp. 1-10. ISSN 1687-7985
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Abstract
The oxidative additon of 4-substituted iodobenzenes on Pd(0)-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.
Item Type: | Article |
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Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
Depositing User: | Dr. Tamás Kégl |
Date Deposited: | 28 Sep 2015 14:05 |
Last Modified: | 12 Feb 2016 08:32 |
URI: | http://real.mtak.hu/id/eprint/28964 |
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