| Affiliation: | 1. Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, Valencia, Spain;2. Facultad de Química (UNAM), Edificio B., México D.F. 04510, México;3. Departamento de Física Aplicada, Universitat Politècnica de València, Valencia, Spain;4. LCC, CNRS & Université de Toulouse (UPS, INP), Toulouse, France;5. Departament de Química Inorgànica i Orgànica, Secció de Química Inorgànica, Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Barcelona, Spain |
| 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. |
