ACTIVATION OF MOLECULAR HYDROGEN BY METAL COMPLEXES: MECHANISM AND SOME CONTROLLING FACTORS*<sup>†</sup>

Vaska, L.; Werneke, M. F.

doi:10.1111/j.1749-6632.1971.tb34953.x

Cited by 31 publications

(31 citation statements)

References 20 publications

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“…The position of the equilibrium involving oxidative addition of H 2 to a metal center is highly dependent on the system (Scheme 2). For example, we previously demonstrated that the exothermicity of oxidative addition of H 2 to W(PMe 3 ) 4 X 2 (X ¼ F, Cl, Br, I) increases in the sequence I5Br5Cl5F, 9 whereas experimental studies by Vaska on Ir(PPh 3 ) 2 (CO)X, 10,11 and a computational study by…”

Section: Isotope Effects Pertaining To the Interaction Of A Transitiomentioning

confidence: 97%

Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds

Parkin

2007

Labelled Comp Radiopharmac

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Section: Isotope Effects Pertaining To the Interaction Of A Transitiomentioning

confidence: 97%

Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds

Parkin

2007

Labelled Comp Radiopharmac

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“…Halogenidliganden und stˆchiometrische Reaktionen 3.1. [25] und Rechnungen [26] zufolge ist die Addition von H 2 mit X I am st‰rksten exotherm. [21] Betrachtet man den Einfluss von Halogenidliganden auf Oxidationsvorg‰nge, so stellt man fest, dass dabei der Beitrag als p-Donor¸berwiegt.…”

Section: Nucleophilie-parameter Und Der Trans-effektunclassified

Der Einfluss von Halogenidionen in der Übergangsmetallkatalyse

2002

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“…[18,19] The Ir-H BDEs of all these complexes have been experimentally measured, [9][10][11][12][13][14] and the linear correlations between the experimental results and the calculated ones are used to evaluate the accuracy of different theoretical methods. In searching for the reliable method to calculate Ir-H BDEs, 17 structurally representative iridium complexes were selected as the samples.…”

Section: Introductionmentioning

confidence: 99%

Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods

Zhou

Liu

et al. 2014

Chin. J. Chem.

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The iridium hydride complexes have been extensively used in organic reactions, such as oxidation and hydrogenation reactions. In many of these reactions, the dissociation or formation of Ir-H bond plays an important role in determining the overall reaction rates and yields. In the present study, the accuracy of different theoretical methods for prediction of Ir-H bond strengths has been examined on the basis of the previously reported Ir-H BDEs of 17 different complexes. Comparing the performance of different DFT functionals (e.g. B3LYP, TPSS, M06), different basis sets (including the different effective core potentials (ECP) on Ir and I atoms, and the total electron basis sets on the other atoms), and different solvation models (SMD, CPCM, and IEFPCM) in solution phase single point calculations, we found that the gas-phase calculation with TPSS/(LanL2DZ: 6-31G(d)) method is relatively more accurate than the other gas-phase calculation methods, and can well simulate the Ir-H BDEs in low-polarity solvents (such as chlorobenzene and dichloroethane). Finally, efforts were put in analyzing the structure-activity relationships between the ligand structure (around Ir center) and the Ir-H BDEs. We wish the present study could benefit future studies on the Ir-H complexes involved organic reactions.

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ACTIVATION OF MOLECULAR HYDROGEN BY METAL COMPLEXES: MECHANISM AND SOME CONTROLLING FACTORS*^†

Cited by 31 publications

References 20 publications

Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds

Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds

Der Einfluss von Halogenidionen in der Übergangsmetallkatalyse

Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods

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ACTIVATION OF MOLECULAR HYDROGEN BY METAL COMPLEXES: MECHANISM AND SOME CONTROLLING FACTORS*†

Cited by 31 publications

References 20 publications

Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds

Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds

Der Einfluss von Halogenidionen in der Übergangsmetallkatalyse

Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods

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ACTIVATION OF MOLECULAR HYDROGEN BY METAL COMPLEXES: MECHANISM AND SOME CONTROLLING FACTORS*^†