Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes

Bucinsky, Lukas; Breza, Martin; Lee, Wei-Tsung; Hickey, Anne K.; Dickie, Diane A.; Nieto, Ismael; DeGayner, Jordan A.; Harris, T. David; Meyer, Karsten; Krzystek, J.; Ozarowski, Andrew; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Herber, Rolfe H.; Telser, Joshua; Smith, Jeremy M.

doi:10.1021/acs.inorgchem.7b00512

Title: Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes

Journal Article · Wed Apr 05 00:00:00 EDT 2017 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b00512· OSTI ID:1348217

Bucinsky, Lukas; Breza, Martin; Lee, Wei-Tsung; Hickey, Anne K.;

; Nieto, Ismael; DeGayner, Jordan A.;

;

; Krzystek, J.;

; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Herber, Rolfe H.;

;

High-oxidation state metal complexes with multiply bonded ligands are of great interest for both their reactivity as well as their fundamental bonding properties. This paper reports a combined spectroscopic and theoretical investigation into the effect of the apical multiply bonded ligand on the spin state preferences of three-fold symmetric iron(IV) complexes with tris(carbene) donor ligands. Specifically, singlet (S = 0) nitrido [{PhB(Im^R)₃}FeN], R = ^tBu (1), Mes (mesityl, 2) and the related triplet (S = 1) imido complexes, [{PhB(Im^R)₃}Fe(NR')]⁺, R = Mes, R' = Ad (1- adamantyl, 3), ^tBu (4), have been investigated by electronic absorption and Mössbauer effect spectroscopies. For comparison, two other Fe(IV) nitrido complexes, [(TIMEN^Ar)FeN]⁺, (TIMEN^Ar = tris[2-(3-aryl-imidazol-2-ylidene)ethyl]amine; Ar = Xyl (xylyl), Mes), have been investigated by ⁵⁷Fe Mössbauer spectroscopy, including applied-field measurements. The paramagnetic imido complexes 3 and 4 were also studied by magnetic susceptibility measurements (for 3) and paramagnetic resonance spectroscopy: high-frequency and -field electron paramagnetic resonance (HFEPR) (for 3 and 4) and frequency-domain Fouriertransform (FD-FT) THz EPR (for 3), which reveal their zero-field splitting (zfs) parameters. Experimentally correlated theoretical studies comprising ligand-field theory (LFT) and quantum chemical theory (QCT), the latter including both density functional theory (DFT) and ab initio methods reveal the key role played by the Fe3d_z² (a1) orbital in these systems: the nature of its interaction with the nitrido or imido ligand dictates the spin state preference of the complex. Lastly, the ability to tune the spin state through the energy and nature of a single orbital has general relevance to the factors controlling spin states in complexes with applicability as single molecule devices.

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Research Organization:: Indiana Univ., Bloomington, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-08ER15996; CHE04-43580; DMR-1351959; DMR 1157490; NE 2064/1-1 FOR

OSTI ID:: 1348217

Journal Information:: Inorganic Chemistry, Vol. 56, Issue 8; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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Serendipitous discoveries of new coordination modes of the 1,5-regioisomer of 1,2,3-triazoles enroute to the attempted synthesis of a carbon-anchored tri-mesoionic carbene Suntrup, Lisa; Kleoff, Merlin; Sarkar, Biprajit Dalton Transactions, Vol. 47, Issue 24 https://doi.org/10.1039/c8dt01521j	journal	January 2018
Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme Kaczmarek, Monika A.; Malhotra, Abheek; Balan, G. Alex Chemistry - A European Journal, Vol. 24, Issue 20 https://doi.org/10.1002/chem.201704688	journal	December 2017
Magnetization Slow Dynamics in Ferrocenium Complexes Ding, Mei; Hickey, Anne K.; Pink, Maren Chemistry – A European Journal, Vol. 25, Issue 45 https://doi.org/10.1002/chem.201900799	journal	July 2019
A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation Cheng, Jun; Liu, Jian; Leng, Xuebing Inorganic Chemistry, Vol. 58, Issue 11 https://doi.org/10.1021/acs.inorgchem.9b01147	journal	May 2019
Crystallographic Evidence for a Sterically Induced Ferryl Tilt in a Non-Heme Oxoiron(IV) Complex that Makes it a Better Oxidant Rasheed, Waqas; Draksharapu, Apparao; Banerjee, Saikat Angewandte Chemie International Edition, Vol. 57, Issue 30 https://doi.org/10.1002/anie.201804836	journal	June 2018
Oxidative P-P-Bindungsaddition an Cobalt(−I): Bildung eines Low-spin-Cobalt(III)-Phosphanidokomplexes Coburger, Peter; Demeshko, Serhiy; Rödl, Christian Angewandte Chemie, Vol. 129, Issue 50 https://doi.org/10.1002/ange.201709140	journal	November 2017
Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional Prokopiou, Georgia; Kronik, Leeor Chemistry - A European Journal, Vol. 24, Issue 20 https://doi.org/10.1002/chem.201704014	journal	December 2017

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