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Electronic Structure Modulation in an Exceptionally Stable Non‐Heme Nitrosyl Iron(II) Spin‐Crossover Complex
Author(s) -
PiñeiroLópez Lucía,
OrtegaVillar Norma,
Muñoz M. Carmen,
Molnár Gábor,
Cirera Jordi,
MorenoEsparza Rafael,
UgaldeSaldívar Víctor M.,
Bousseksou Azzedine,
Ruiz Eliseo,
Real José A.
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201601172
Subject(s) - chemistry , spin crossover , ethylenediamine , crystallography , ferrous , electronic structure , atomic orbital , computational chemistry , inorganic chemistry , physics , organic chemistry , quantum mechanics , electron
The highly stable nitrosyl iron(II) mononuclear complex [Fe(bztpen)(NO)](PF 6 ) 2 (bztpen=N‐benzyl‐ N , N ′, N ′‐tris(2‐pyridylmethyl)ethylenediamine) displays an S =1/2↔ S =3/2 spin crossover (SCO) behavior ( T 1/2 =370 K, Δ H =12.48 kJ mol −1 , Δ S =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 t 2g –e g orbitals modulates the structure of the {FeNO} 7 bond, providing valuable magneto–structural and spectroscopic correlations and DFT analysis.
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