title: Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex.
abstract: 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.
authors.affiliation: Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, 46980 Paterna, Valencia, Spain.
authors.forename: Lucía
authors.initials: L
authors.lastname: Piñeiro-López
authors.affiliation: Facultad de Química (UNAM), Edificio B., Av. Universidad, 3000, Coyoacán, México D.F. 04510, México.
authors.forename: Norma
authors.initials: N
authors.lastname: Ortega-Villar
authors.affiliation: Departamento de Física Aplicada, Universitat Politècnica de València, 46022, Valencia, Spain.
authors.forename: M Carmen
authors.initials: MC
authors.lastname: Muñoz
authors.affiliation: LCC, CNRS & Université de Toulouse (UPS, INP), 205 route de Narbonne, 31077, Toulouse, France.
authors.forename: Gábor
authors.initials: G
authors.lastname: Molnár
authors.affiliation: Departament de Química Inorgànica i Orgànica, Secció de Química Inorgànica, Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, Barcelona, 08028, Spain.
authors.forename: Jordi
authors.initials: J
authors.lastname: Cirera
authors.affiliation: Facultad de Química (UNAM), Edificio B., Av. Universidad, 3000, Coyoacán, México D.F. 04510, México.
authors.forename: Rafael
authors.initials: R
authors.lastname: Moreno-Esparza
authors.affiliation: Facultad de Química (UNAM), Edificio B., Av. Universidad, 3000, Coyoacán, México D.F. 04510, México.
authors.forename: Víctor M
authors.initials: VM
authors.lastname: Ugalde-Saldívar
authors.affiliation: LCC, CNRS & Université de Toulouse (UPS, INP), 205 route de Narbonne, 31077, Toulouse, France.
authors.forename: Azzedine
authors.initials: A
authors.lastname: Bousseksou
authors.affiliation: Departament de Química Inorgànica i Orgànica, Secció de Química Inorgànica, Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, Barcelona, 08028, Spain.
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
authors.affiliation: Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, 46980 Paterna, Valencia, Spain. jose.a.real@uv.es.
authors.forename: José A
authors.initials: JA
authors.lastname: Real
keywords: antiferromagnetic coupling; iron; molecular structures; nitrosyl complexes; spin crossover