Understanding the Reactivity and Decomposition of a Highly Active Iron Pincer Catalyst for Hydrogenation and Dehydrogenation Reactions

Curley, Julia B.; Smith, Nicholas E.; Bernskoetter, Wesley H.; Ertem, Mehmed Z.; Hazari, Nilay; Mercado, Brandon Q.; Townsend, Tanya M.; Wang, Xiaoping

doi:10.1021/acscatal.1c03347

Title: Understanding the Reactivity and Decomposition of a Highly Active Iron Pincer Catalyst for Hydrogenation and Dehydrogenation Reactions

Journal Article · Wed Aug 11 00:00:00 EDT 2021 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.1c03347· OSTI ID:1821209

Curley, Julia B. ^[1];

^[1];

^[2];

^[3];

^[1]; Mercado, Brandon Q. ^[1]; Townsend, Tanya M. ^[1];

^[4]

Yale Univ., New Haven, CT (United States). Dept. of Chemistry
Univ. of Missouri, Columbia, MO (United States). Dept. of Chemistry
Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division

The iron pincer complex (^iPrPNP)Fe(H)(CO) (1, ^iPrPNP^–= N(CH₂CH₂PiPr₂)₂^-) is an active (pre)catalyst for many hydrogenation and dehydrogenation reactions. This is in part because 1 can reversibly add H₂ across the iron-amide bond to form (^iPrPN^HP)Fe(H)₂(CO) (2, ^iPrPN^HP = HN(CH₂CH₂PⁱPr₂)₂). However, rapid decomposition limits the catalytic performance of 1 and related complexes. We explored the pathways through which catalytic intermediates related to 1 and 2 undergo decomposition. This involved characterizing the unstable and previously unobserved complexes [(^iPrPN^HP)Fe(H)(CO)(L)]⁺ (5-L; L = THF or N₂) and [(^iPrPN^HP)Fe(H)(H₂)(CO)]⁺ (8), which are proposed as intermediates when 1 and 2 are used as catalysts. Compound 8 was synthesized through the reaction of (^iPrPN^HP)Fe(H)(CO)(PF₆) (6) with H₂, and the solid-state structure was established using both X-ray and neutron diffraction. As part of our studies on understanding the reactivity of 5-L, we determined the thermodynamic hydricity of 2, which is valuable for predicting its reactivity as a hydride donor. Further, it is shown that species such as 5-L decompose to the same inactive species observed in catalysis using 1 and 2, and theoretical calculations suggest that this likely occurs via a bimolecular pathway. To provide support for this hypothesis, we isolated the dimeric species [{(^iPrPN^HP)Fe(H)(CO)}₂{μ-CN}]⁺ (11) and [{(^iPrPN^HP)Fe(H)(CO)}₂{μ-OC(H)O}]⁺ (12), which show that catalytic intermediates ligated by ^iPrPN^HP can form dimeric species. Our results provide general strategies for improving catalysis using 1 and 2, and we used this information to rationally increase the performance of 1 in formic acid dehydrogenation.

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Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF)

Grant/Contract Number:: SC0012704; SC0018222

OSTI ID:: 1821209

Report Number(s):: BNL-222122-2021-JAAM

Journal Information:: ACS Catalysis, Vol. 11, Issue 16; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
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pincer ligands
reaction mechanism
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Title: Understanding the Reactivity and Decomposition of a Highly Active Iron Pincer Catalyst for Hydrogenation and Dehydrogenation Reactions

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