Flash Communication: Synthesis and Characterization of an Iron(V) Thiolate Complex

Qing Liu; Xuebing Leng; Kai-Chung Lau; Liang Deng

doi:10.1021/acs.organomet.4c00368

Flash Communication: Synthesis and Characterization of an Iron(V) Thiolate Complex

Qing Liu, Xuebing Leng, Kai-Chung Lau^*, Liang Deng^*

^*Corresponding author for this work

Department of Chemistry

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Abstract

Thiolate-ligated high-valent iron species are reactive intermediates in the C-H bond activation reactions of P450 and isopenicillin N synthase enzymes. Synthetic complexes of the type are rarely known. Presented herein are the synthesis and characterization of an iron(V) bisimido complex with thiolate ligation, viz. [(IPr)Fe(NC(CH₃)₂Ph)₂(2-F-C₆H₄S)] (1, IPr = 1,3-bis(2′,6′-diisopropylphenyl)imidazol-2-ylidene) as well as the ionic iron(V) bisimido complex [(IPr)Fe(NC(CH₃)₂Ph)₂][BAr^F₄] (2, BAr^F₄ = tetra(3,5-ditrifluoromethylphenyl)borate). The two iron(V) complexes have been characterized by a single-crystal X-ray diffraction study and EPR and zero-field ⁵⁷Fe Mössbauer spectroscopy. The spectroscopic data and DFT calculations revealed their S = 1/2 ground spin states. © 2024 American Chemical Society.

Original language	English
Pages (from-to)	2703–2706
Journal	Organometallics
Volume	43
Issue number	21
Online published	21 Oct 2024
DOIs	https://doi.org/10.1021/acs.organomet.4c00368
Publication status	Published - 11 Nov 2024

Funding

The study was supported by the National Key Research and Development Program of the Ministry of Science and Technology of China (2021YFA1500203), the National Natural Science Foundation of China (Nos. 22201290, 22231010, 22061160464, and 21821002), the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB0610000), the Shanghai Science and Technology Development Funds (22JC1403400), and the Research Grants Council of Hong Kong (N_CityU111/20).

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@article{743d43ca222f4be9b93989257442f794,

title = "Flash Communication: Synthesis and Characterization of an Iron(V) Thiolate Complex",

abstract = "Thiolate-ligated high-valent iron species are reactive intermediates in the C-H bond activation reactions of P450 and isopenicillin N synthase enzymes. Synthetic complexes of the type are rarely known. Presented herein are the synthesis and characterization of an iron(V) bisimido complex with thiolate ligation, viz. [(IPr)Fe(NC(CH3)2Ph)2(2-F-C6H4S)] (1, IPr = 1,3-bis(2′,6′-diisopropylphenyl)imidazol-2-ylidene) as well as the ionic iron(V) bisimido complex [(IPr)Fe(NC(CH3)2Ph)2][BArF4] (2, BArF4 = tetra(3,5-ditrifluoromethylphenyl)borate). The two iron(V) complexes have been characterized by a single-crystal X-ray diffraction study and EPR and zero-field 57Fe M{\"o}ssbauer spectroscopy. The spectroscopic data and DFT calculations revealed their S = 1/2 ground spin states. {\textcopyright} 2024 American Chemical Society.",

author = "Qing Liu and Xuebing Leng and Kai-Chung Lau and Liang Deng",

year = "2024",

month = nov,

day = "11",

doi = "10.1021/acs.organomet.4c00368",

language = "English",

volume = "43",

pages = "2703–2706",

journal = "Organometallics",

issn = "0276-7333",

publisher = "American Chemical Society",

number = "21",

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TY - JOUR

T1 - Flash Communication

T2 - Synthesis and Characterization of an Iron(V) Thiolate Complex

AU - Liu, Qing

AU - Leng, Xuebing

AU - Lau, Kai-Chung

AU - Deng, Liang

PY - 2024/11/11

Y1 - 2024/11/11

N2 - Thiolate-ligated high-valent iron species are reactive intermediates in the C-H bond activation reactions of P450 and isopenicillin N synthase enzymes. Synthetic complexes of the type are rarely known. Presented herein are the synthesis and characterization of an iron(V) bisimido complex with thiolate ligation, viz. [(IPr)Fe(NC(CH3)2Ph)2(2-F-C6H4S)] (1, IPr = 1,3-bis(2′,6′-diisopropylphenyl)imidazol-2-ylidene) as well as the ionic iron(V) bisimido complex [(IPr)Fe(NC(CH3)2Ph)2][BArF4] (2, BArF4 = tetra(3,5-ditrifluoromethylphenyl)borate). The two iron(V) complexes have been characterized by a single-crystal X-ray diffraction study and EPR and zero-field 57Fe Mössbauer spectroscopy. The spectroscopic data and DFT calculations revealed their S = 1/2 ground spin states. © 2024 American Chemical Society.

AB - Thiolate-ligated high-valent iron species are reactive intermediates in the C-H bond activation reactions of P450 and isopenicillin N synthase enzymes. Synthetic complexes of the type are rarely known. Presented herein are the synthesis and characterization of an iron(V) bisimido complex with thiolate ligation, viz. [(IPr)Fe(NC(CH3)2Ph)2(2-F-C6H4S)] (1, IPr = 1,3-bis(2′,6′-diisopropylphenyl)imidazol-2-ylidene) as well as the ionic iron(V) bisimido complex [(IPr)Fe(NC(CH3)2Ph)2][BArF4] (2, BArF4 = tetra(3,5-ditrifluoromethylphenyl)borate). The two iron(V) complexes have been characterized by a single-crystal X-ray diffraction study and EPR and zero-field 57Fe Mössbauer spectroscopy. The spectroscopic data and DFT calculations revealed their S = 1/2 ground spin states. © 2024 American Chemical Society.

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UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-85206976302&origin=recordpage

U2 - 10.1021/acs.organomet.4c00368

DO - 10.1021/acs.organomet.4c00368

M3 - RGC 21 - Publication in refereed journal

SN - 0276-7333

VL - 43

SP - 2703

EP - 2706

JO - Organometallics

JF - Organometallics

IS - 21

ER -

Flash Communication: Synthesis and Characterization of an Iron(V) Thiolate Complex

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NSFC: Design, Synthesis and Reactivity of new classes of Mn, Co and Fe-based Imido Complexes: Effects of Spin States and Lewis Acids

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Flash Communication: Synthesis and Characterization of an Iron(V) Thiolate Complex

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NSFC: Design, Synthesis and Reactivity of new classes of Mn, Co and Fe-based Imido Complexes: Effects of Spin States and Lewis Acids

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