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Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex. 2016

Lucía Piñeiro-López, and Norma Ortega-Villar, and M Carmen Muñoz, and Gábor Molnár, and Jordi Cirera, and Rafael Moreno-Esparza, and Víctor M Ugalde-Saldívar, and Azzedine Bousseksou, and Eliseo Ruiz, and José A Real
Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, 46980 Paterna, Valencia, Spain.

The highly stable nitrosyl iron(II) mononuclear complex [Fe(bztpen)(NO)](PF6 )2 (bztpen=N-benzyl-N,N',N'-tris(2-pyridylmethyl)ethylenediamine) displays an S=1/2↔S=3/2 spin crossover (SCO) behavior (T1/2 =370 K, ΔH=12.48 kJ mol(-1) , ΔS=33 J K(-1)  mol(-1) ) stemming from strong magnetic coupling between the NO radical (S=1/2) and thermally interconverted (S=0↔S=2) ferrous spin states. The crystal structure of this robust complex has been investigated in the temperature range 120-420 K affording a detailed picture of how the electronic distribution of the t2g -eg orbitals modulates the structure of the {FeNO}(7) bond, providing valuable magneto-structural and spectroscopic correlations and DFT analysis.

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