DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes

Tímea R. Kégl, László Kollár, Tamás Kégl

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2 Citations (Scopus)

Abstract

The oxidative addition 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.

Original languageEnglish
Article number985268
JournalAdvances in Physical Chemistry
Volume2015
DOIs
Publication statusPublished - Jan 1 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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