Sterically Stabilized Terminal Hydride of a Diiron Dithiolate

Carlson, Michaela R.; Gray, Danielle L.; Richers, Casseday P.; Wang, Wenguang; Zhao, Pei-Hua; Rauchfuss, Thomas B.; Pelmenschikov, Vladimir; Pham, Cindy C.; Gee, Leland B.; Wang, Hongxin; Cramer, Stephen P.

doi:10.1021/acs.inorgchem.7b02903

Title: Sterically Stabilized Terminal Hydride of a Diiron Dithiolate

Journal Article · Wed Jan 31 00:00:00 EST 2018 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b02903· OSTI ID:1484795

Carlson, Michaela R. ^[1];

^[1]; Richers, Casseday P. ^[1];

^[1];

^[2]; Pham, Cindy C. ^[3]; Gee, Leland B. ^[3]; Wang, Hongxin ^[3]; Cramer, Stephen P. ^[3]

Univ. of Illinois at Urbana, IL (United States)
Technische Univ. Berlin (Germany). Inst. für Chemie
Univ. of California, Davis, CA (United States)

In this work, the kinetically robust hydride [t-HFe₂(Me₂pdt)(CO)₂(dppv)₂]⁺ ([t-H1]⁺) (Me₂pdt^2– = Me₂C(CH₂S^–)₂; dppv = cis-1,2-C₂H₂(PPh₂)₂) and related derivatives were prepared with ⁵⁷Fe enrichment for characterization by NMR, FT-IR, and NRVS. The experimental results were rationalized using DFT molecular modeling and spectral simulations. The spectroscopic analysis was aimed at supporting assignments of Fe–H vibrational spectra as they relate to recent measurements on [FeFe]-hydrogenase enzymes. The combination of bulky Me₂pdt^2– and dppv ligands stabilizes the terminal hydride with respect to its isomerization to the 5–16 kcal/mol more stable bridging hydride ([μ-H1]⁺) with t_1/2(313.3 K) = 19.3 min. In agreement with the nOe experiments, the calculations predict that one methyl group in [t-H1]⁺ interacts with the hydride with a computed CH···HFe distance of 1.7 Å. Although [t-H⁵⁷1]⁺ exhibits multiple NRVS features in the 720–800 cm^–1 region containing the bending Fe–H modes, the deuterated [t-D⁵⁷1]⁺ sample exhibits a unique Fe-D/CO band at ~600 cm^–1. In contrast, the NRVS spectra for [μ-H⁵⁷1]⁺ exhibit weaker bands near 670–700 cm^–1 produced by the Fe–H–Fe wagging modes coupled to Me₂pdt^2– and dppv motions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Institutes of Health (NIH); German Research Foundation (DFG)

OSTI ID:: 1484795

Journal Information:: Inorganic Chemistry, Vol. 57, Issue 4; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 19 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Anions
Ligands
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