Electronic Structure of Thiolate‐bridged Diiron Complexes and a Single‐electron Oxidation Reaction: A Combination of Experimental and Computational Studies | Zendy

Chen Si | Zendy; Luo Lun | Zendy; Li Yang | Zendy; Yang Dawei | Zendy; Qu Jingping | Zendy; Luo Yi | Zendy

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Electronic Structure of Thiolate‐bridged Diiron Complexes and a Single‐electron Oxidation Reaction: A Combination of Experimental and Computational Studies

Author(s) -

Chen Si,

Luo Lun,

Li Yang,

Yang Dawei,

Qu Jingping,

Luo Yi

Publication year - 2016

Publication title -

chinese journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.28

H-Index - 41

eISSN - 1614-7065

pISSN - 1001-604X

DOI - 10.1002/cjoc.201600262

Subject(s) - chemistry , ferrous , oxidation state , redox , ion , antiferromagnetism , crystallography , ligand (biochemistry) , ferric , metal , electronic structure , spin states , electron transfer , ground state , inorganic chemistry , photochemistry , computational chemistry , atomic physics , organic chemistry , biochemistry , physics , receptor , condensed matter physics

Single‐electron oxidation of a diiron‐sulfur complex [Cp*Fe( μ ‐bdt)FeCp*] ( 1 , Cp*= η 5 ‐C 5 Me 5 ; bdt=benzene‐1,2‐dithiolate) to [Cp*Fe( μ ‐bdt)FeCp*] + ( 2 ) has been experimentally conducted. The bdt ligand with redox‐active character has been computationally proposed to be a dianion (bdt 2− ) rather than previously proposed monoanion (bdt ·− ) radical in 1 though it has un‐equidistant aromatic CC bond lengths. The ground state of 1 is predicted to be two low‐spin ferrous ions ( S Fe =0) and 2 has a medium‐spin ferric ion ( S Fe =1/2) and a low‐spin ferrous center ( S Fe =0), and the oxidation of 1 to 2 is calculated to be a single‐metal‐based process. Both complexes have no significant antiferromagnetic coupling character.

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