Sterically Stabilized Terminal Hydride of a Diiron Dithiolate
Abstract
In this work, the kinetically robust hydride [t-HFe2(Me2pdt)(CO)2(dppv)2]+ ([t-H1]+) (Me2pdt2– = 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 Me2pdt2– 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 t1/2(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 Me2pdt2– and dppv motions.
- Authors:
-
[1];
[1];
[1];
[1];
[2];
- Univ. of Illinois at Urbana, IL (United States)
- Technische Univ. Berlin (Germany). Inst. für Chemie
- Univ. of California, Davis, CA (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Org.:
- National Institutes of Health (NIH); German Research Foundation (DFG)
- OSTI Identifier:
- 1484795
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganic Chemistry
- Additional Journal Information:
- Journal Volume: 57; Journal Issue: 4; Journal ID: ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Anions; Ligands; Mixtures; Isomerization; Molecular structure
Citation Formats
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, and Cramer, Stephen P. Sterically Stabilized Terminal Hydride of a Diiron Dithiolate. United States: N. p., 2018.
Web. doi:10.1021/acs.inorgchem.7b02903.
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. Sterically Stabilized Terminal Hydride of a Diiron Dithiolate. United States. https://doi.org/10.1021/acs.inorgchem.7b02903
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, and Cramer, Stephen P. Wed .
"Sterically Stabilized Terminal Hydride of a Diiron Dithiolate". United States. https://doi.org/10.1021/acs.inorgchem.7b02903. https://www.osti.gov/servlets/purl/1484795.
@article{osti_1484795,
title = {Sterically Stabilized Terminal Hydride of a Diiron Dithiolate},
author = {Carlson, Michaela R. and Gray, Danielle L. and Richers, Casseday P. and Wang, Wenguang and Zhao, Pei-Hua and Rauchfuss, Thomas B. and Pelmenschikov, Vladimir and Pham, Cindy C. and Gee, Leland B. and Wang, Hongxin and Cramer, Stephen P.},
abstractNote = {In this work, the kinetically robust hydride [t-HFe2(Me2pdt)(CO)2(dppv)2]+ ([t-H1]+) (Me2pdt2– = 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 Me2pdt2– 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 t1/2(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 Me2pdt2– and dppv motions.},
doi = {10.1021/acs.inorgchem.7b02903},
journal = {Inorganic Chemistry},
number = 4,
volume = 57,
place = {United States},
year = {Wed Jan 31 00:00:00 EST 2018},
month = {Wed Jan 31 00:00:00 EST 2018}
}
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