Issue 17, 2013

Structural, magnetic and calorimetric studies of a crystalline phase of the spin crossover compound [Fe(tzpy)2(NCSe)2]

Abstract

The compound [Fe(tzpy)2(NCSe)2] (tzpy = 3-(2-pyridyl)-[1,2,3]triazolo[1,5-a]pyridine)) has been synthesized and its crystal structure, magnetic behavior and calorimetric properties investigated. Samples constituted of single crystals of [Fe(tzpy)2(NCSe)2] display a relatively cooperative spin-state change centered at T1/2 ≈ 251.7 K with a hysteresis loop 3.5 K wide. The average enthalpy (ΔH) and entropy (ΔS) changes upon the spin crossover behavior (SCO) obtained from DSC measurements are 11.1 ± 0.4 kJ mol−1 and 44.5 ± 3 J K−1 mol−1, respectively. The magnetic and calorimetric data have been satisfactorily simulated using the mean-field regular solution model (Slichter–Drickamer) and the domain (Sorai–Seki) models, respectively. The crystal structure of [Fe(tzpy)2(NCSe)2] has been investigated at 120 K and 325 K where the compound is in the low-spin state and essentially in the high-spin state, respectively. The intramolecular and intermolecular structural changes associated with the spin conversion are discussed and correlated with the magnetic and calorimetric data.

Graphical abstract: Structural, magnetic and calorimetric studies of a crystalline phase of the spin crossover compound [Fe(tzpy)2(NCSe)2]

Supplementary files

Article information

Article type
Paper
Submitted
02 Jan 2013
Accepted
18 Feb 2013
First published
18 Feb 2013

CrystEngComm, 2013,15, 3455-3462

Structural, magnetic and calorimetric studies of a crystalline phase of the spin crossover compound [Fe(tzpy)2(NCSe)2]

Z. Arcís-Castillo, L. Piñeiro-López, M. C. Muñoz, R. Ballesteros, B. Abarca and J. A. Real, CrystEngComm, 2013, 15, 3455 DOI: 10.1039/C3CE00003F

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