Spin coupling in Roussin's red and black salts.

Chemistry : a European Journal
Kathrin H HopmannAbhik Ghosh

Abstract

Although DFT calculations have provided a first-order electronic-structural description for Roussin's red and black salts, a detailed study of spin coupling in these species has yet to be reported. Such an analysis is presented here for the first time, based on broken-symmetry density functional theory (DFT, chiefly OLYP/STO-TZP) calculations. Both the Noodleman and Yamaguchi formulas were used to evaluate the Heisenberg coupling constants (J). Three nitrosylated binuclear clusters were studied: [Fe(2)(NO)(2)(Et-HPTB)(O(2)CPh)](2+) (1; Et-HPTB=N,N,N',N'-tetrakis-(N-ethyl-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane), [Fe(NO)(2){Fe(NO)(NS(3))}-S,S'] (2), and Roussin's red salt anion [Fe(2)(NO)(4)(μ-S)(2)](2-) (3). Although the Heisenberg J for 1 is small (≈10(2) cm(-1)), 2 and 3 exhibit J values that are at least an order of magnitude higher (≈10(3) cm(-1)), where the J values refer to the following Heisenberg spin Hamiltonian: ℋ=JS(A)⋅S(B). For Roussin's black salt anion, [Fe(4)(NO)(7)(μ(3)-S)(3)](-) (4), the Heisenberg spin Hamiltonian describing spin coupling between the {FeNO}(7) unit (S(A)=3/2) and the three {Fe(NO)(2)}(9) units (S(B)=S(C)=S(D)=1/2) in [Fe(4)(NO)(7)(μ(3)-S)(3)](-) was assumed to have the form: ℋ=J(1...Continue Reading

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Citations

May 3, 2011·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Jeremy N Harvey
Jan 9, 2016·Coordination Chemistry Reviews·Lijuan Li, Linlin Li
Jun 29, 2016·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Shoko SomaKiyoshi Fujisawa
Jun 12, 2014·Journal of the American Chemical Society·Chih-Chin TsouWen-Feng Liaw
Jul 28, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Kiyoshi FujisawaNicolai Lehnert
May 16, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Hugo Vazquez-LimaAbhik Ghosh
Jun 29, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Longhua YangSanguo Hong
Mar 27, 2012·Physical Chemistry Chemical Physics : PCCP·Menyhárt B SárosiR Bruce King
Sep 28, 2017·Journal of the American Chemical Society·Inés Monte-PérezKallol Ray
Apr 16, 2011·Inorganic Chemistry·Jeanet Conradie, Abhik Ghosh
Oct 19, 2021·Inorganic Chemistry·Daniel J SantaLucia, John F Berry

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