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Two-step spin transition in a 1D FeII 1,2,4-triazole chain compound

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Dirtu, M.M. [UCL] Schmit, F. [UCL] Naik, A.D. [UCL] Rusu, I. [autre] Rotaru, A. [University of Suceava (Romania)] Garcia, Yann [UCL]

A thermochromic 1D spin crossover coordination (SCO) polymer [Fe(βAlatrz)3](BF4)2·2H2O (1·2H2O), whose precursor βAlatrz, (1,2,4-triazol-4-yl-propionate) has been tailored from a β-amino acid ester is investigated in detail by a set of superconducting quantum interference device (SQUID), 57Fe Mössbauer, differential scanning calorimetry, infrared, and Raman measurements. An hysteretic abrupt two-step spin crossover (T1/2 ↓=230 K and T1/2 ↑=235 K, and T1/2 ↓=172 K and T1/2 ↑=188 K, respectively) is registered for the first time for a 1,2,4-triazole-based FeII 1D coordination polymer. The two-step SCO configuration is observed in a 1:2 ratio of low-spin/high-spin in the intermediate phase for a 1D chain. The origin of the stepwise transition was attributed to a distribution of chains of different lengths in 1·2H2O after First Order Reversal Curves (FORC) analyses. A detailed DFT analysis allowed us to propose the normal mode assignment of the Raman peaks in the low-spin and high-spin states of 1·2H2O. Vibrational spectra of 1·2H2O reveal that the BF4 - anions and water molecules play no significant role on the vibrational properties of the [Fe(βAlatrz)3]2+ polymeric chains, although non-coordinated water molecules have a dramatic influence on the emergence of a step in the spin transition curve. The dehydrated material [Fe(βAlatrz)3](BF4)2 (1) reveals indeed a significantly different magnetic behavior with a one-step SCO which was also investigated. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2015
Language Anglais
Journal information "Chemistry: A European Journal" - Vol. 21, no. 15, p. 5843-5855 (2015)
Peer reviewed yes
Publisher Wiley - V C H Verlag GmbH & Co. KGaA ((Germany) Weinheim)
issn 0947-6539
e-issn 1521-3765
Publication status Publié
Affiliation UCL - SST/IMCN/MOST - Molecules, Solids and Reactivity
Keywords Coordination polymers ; Magnetic properties ; Molecules ; Polymers ; Quantum interference devices ; SQUIDs ; Vibrational spectroscopy ; 1D coordination polymer ; Coordinated water ; Coordination Polymers ; First order reversal curves analysis ; Density functional calculations ; Intermediate phase ; Raman measurements ; Spin crossovers ; Vibrational properties ; Iron compounds ; Magnetic properties ; Spin crossover ; Vibrational spectroscopy ; Amino acids ; Chains ; Density functional theory ; Differential scanning calorimetry
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Permanent URL http://hdl.handle.net/2078.1/162034