Iron Complexes Bearing Diphosphine Ligands with Positioned Pendant Amines as Electrocatalysts for the Oxidation of H2

Liu, Tianbiao L.; Liao, Qian; O'Hagan, Molly J.; Hulley, Elliott; DuBois, Daniel L.; Bullock, R. Morris

doi:10.1021/om501289f

Title: Iron Complexes Bearing Diphosphine Ligands with Positioned Pendant Amines as Electrocatalysts for the Oxidation of H2

Journal Article · Mon Jun 22 00:00:00 EDT 2015 · Organometallics

DOI:https://doi.org/10.1021/om501289f· OSTI ID:1234789

Liu, Tianbiao L.; Liao, Qian; O'Hagan, Molly J.; Hulley, Elliott; DuBois, Daniel L.; Bullock, R. Morris

The synthesis and spectroscopic characterization of CpC5F4NFe(PtBu2NBn2)Cl, [3-Cl] (where C5F4N is the tetrafluorpyridyl substituent and PtBu2NBn2 = 1,5-di(tert-butyl)-3,7-di(benzyl)-1,5-diaza-3,7-diphosphacyclooctane) are reported. Complex 3-Cl and previously reported [CpC5F4NFe(PtBu2NtBu2)Cl], 4-Cl, are precursors to intermediates in the catalytic oxidation of H2, including CpC5F4NFe(PtBu2NBn2)H (3-H), CpC5F4NFe(PtBu2NtBu2)H (4-H), [CpC5F4NFe(PtBu2NBn2)]BArF4 ([3](BArF4), [CpC5F4NFe(PtBu2NtBu2)]BArF4 ([4](BArF4), [CpC5F4NFe(PtBu2NBn2)(H2)]BArF4 ([3-H2]BArF4), and [CpC5F4NFe(PtBu2NtBu2H)H]BArF4 ([4-FeH(NH)]BArF4). All of these complexes were characterized by spectroscopic and electrochemical studies; 3-Cl, 3-H and 4-Cl were also characterized by single crystal diffraction studies. 3-H and 4-H are electrocatalysts for H2 (1.0 atm) oxidation in the presence of a excess of the amine base N-methylpyrrolidine, with turnover frequencies at 22 °C of 2.5 s-1 and 0.5 s-1, and overpotentials at Ecat/2 of 235 mV and 95 mV, respectively. Studies of individual chemical and/or electrochemical reactions of the various intermediates provide important insights into the factors governing the overall catalytic activity for H2 oxidation, and provide important insights into the role of the pendant base of the [FeFe] hydrogenase active site. This work was supported by the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1234789

Report Number(s):: PNNL-SA-104812; KC0307010

Journal Information:: Organometallics, Vol. 24, Issue 12; ISSN 0276-7333

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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Comparative studies on the contribution of NH⋯S hydrogen bonds in tungsten and molybdenum benzenedithiolate complexes Okamura, Taka-aki; Omi, Yui; Hirano, Yasunori Dalton Transactions, Vol. 45, Issue 39 https://doi.org/10.1039/c6dt02250b	journal	January 2016
Anion control of tautomeric equilibria: Fe–H vs. N–H influenced by NH⋯F hydrogen bonding Chambers, Geoffrey M.; Johnson, Samantha I.; Raugei, Simone Chemical Science, Vol. 10, Issue 5 https://doi.org/10.1039/c8sc04239j	journal	January 2019
Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines Liao, Qian; Liu, Tianbiao; Johnson, Samantha I. Dalton Transactions, Vol. 48, Issue 15 https://doi.org/10.1039/c9dt00708c	journal	January 2019

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CCDC 984828: Experimental Crystal Structure Determination Liu, Tianbiao; Liao, Qian; O’Hagan, Molly https://doi.org/10.5517/cc121snk The current record is supplemented by this dataset	dataset	January 2015
CCDC 984829: Experimental Crystal Structure Determination Liu, Tianbiao; Liao, Qian; O’Hagan, Molly https://doi.org/10.5517/cc121spl The current record is supplemented by this dataset	dataset	January 2015
CCDC 984830: Experimental Crystal Structure Determination Liu, Tianbiao; Liao, Qian; O’Hagan, Molly https://doi.org/10.5517/cc121sqm The current record is supplemented by this dataset	dataset	January 2015
CCDC 984831: Experimental Crystal Structure Determination Liu, Tianbiao; Liao, Qian; O’Hagan, Molly https://doi.org/10.5517/cc121srn The current record is supplemented by this dataset	dataset	January 2015