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

Tímea R. Kégl | Zendy; László Kollár | Zendy; Tamás Kégl | Zendy

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

Author(s) -

Tímea R. Kégl,

László Kollár,

Tamás Kégl

Publication year - 2015

Publication title -

advances in physical chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.269

H-Index - 17

eISSN - 1687-7993

pISSN - 1687-7985

DOI - 10.1155/2015/985268

Subject(s) - exergonic reaction , oxidative addition , chemistry , phosphine , tetrahydrofuran , solvation , photochemistry , solvent , medicinal chemistry , computational chemistry , organic chemistry , catalysis

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.\u

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