A mononuclear iron(iii) complex with unusual changes of color and magneto-structural properties with temperature : Synthesis, structure, magnetization, multi-frequency ESR and DFT study

Garg, Nitish Kumar (författare): Lund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH

Goriya, Yogesh (författare): Lund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH

Manojveer, Seetharaman (författare): Lund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH

Petreska, Irina (författare): The Saints Cyril and Methodius University of Skopje

Krupskaya, Yulia (författare): Leibniz Institute for Solid State and Materials Research

Kataev, Vladislav (författare): Leibniz Institute for Solid State and Materials Research

Johnson, Magnus T. (författare): Lund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH

Wendt, Ola F. (författare): Lund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH

(creator_code:org_t)

2022
2022
Engelska 8 s.
Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 51:6, s. 2338-2345

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Abstract Ämnesord

Stäng

From the reaction of 2-hydroxy-6-methylpyridine (L) with iron(ii) tetrafluoroborate, a new mononuclear iron(iii) octahedral complex [FeL6](BF4)3 has been isolated. The color of the complex reversibly changed from red at room temperature to yellow-orange at the liquid nitrogen temperature. Magnetization measurements indicate that iron(iii) in [FeL6](BF4)3 is in a high-spin state S = 5/2, from room temperature to 1.8 K. The high-spin ground state of iron(iii) is also confirmed by DFT calculations. Although the spin-crossover of the complex is not observed, X-band and multifrequency high-field/high-frequency electron spin resonance (ESR) spectroscopy shows rather uncommon iron(iii) spectra at room temperature and an unusual change with cooling. Spectral simulations reveal that the S = 5/2 ground state multiplet of the complex can be characterized by the temperature independent axial zero-field splitting parameter of |D| = +2 GHz (0.067 cm-1) while the value of the rhombic parameter E of the order of some tenths MHz increases on lowering the temperature. Single crystal X-ray diffraction (SCXRD) shows that the iron(iii) coordination geometry does not change with temperature while supramolecular interactions are temperature dependent, influencing the iron(iii) rhombicity. Additionally, the DFT calculations show temperature variation of the HOMO-LUMO gap, in agreement with the changes of color and ESR-spectra of the iron(iii) complex with temperature.

Av författaren/redakt...: Garg, Nitish Kum ...; Goriya, Yogesh; Manojveer, Seeth ...; Muratović, Senad ...; Pajić, Damir; Cetina, Mario; visa fler...; Petreska, Irina; Krupskaya, Yulia; Kataev, Vladisla ...; Johnson, Magnus ...; Wendt, Ola F.; Žilić, Dijana; visa färre...

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