View in EDS

Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover.

Saved in:
Bibliographic Details
Title: Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover.
Authors: Gerasimova, Tatiana P.1 tatyanagr@gmail.com, Katsyuba, Sergey A.1 skatsyuba@yahoo.com, Lavrenova, Ludmila G.2, Pelmenschikov, Vladimir3, Kaupp, Martin3
Source: Journal of Molecular Structure. Dec2015, Vol. 1101, p8-13. 6p.
Subjects: Statistical correlation, Metal-spinning, Vibrational spectra, Metal complexes, Iron compounds
Abstract: Combined IR spectroscopic/quantum-chemical analysis of a 4-propyl-1,2,4-triazole trinuclear Fe(II) complex capable of reversible thermal spin crossover has revealed mid-IR bands of the ligand sensitive to the Fe(II) spin state. The character of the correlations found between the intensity and peak position of the triazole bands and the spin state of the metal center depends neither on the identity of the metal nor on the nuclearity of the complex. The found spectral correlations therefore allow analysis of various similar complexes. This is illustrated by the example of experimental IR spectra reported earlier for Fe(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes with triazole ligands. Quantum-chemical IR spectral simulations further suggest that certain ligand bands vary between the states with the same total molecular spin, but different distribution of the spin density between the metal centers. However these variations are too subtle to discriminate between the spin transitions of the central and peripheral Fe(II) ions. The experimentally revealed mid-IR markers are therefore conclusive only for the total molecular spin. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Molecular Structure is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Description
Abstract:Combined IR spectroscopic/quantum-chemical analysis of a 4-propyl-1,2,4-triazole trinuclear Fe(II) complex capable of reversible thermal spin crossover has revealed mid-IR bands of the ligand sensitive to the Fe(II) spin state. The character of the correlations found between the intensity and peak position of the triazole bands and the spin state of the metal center depends neither on the identity of the metal nor on the nuclearity of the complex. The found spectral correlations therefore allow analysis of various similar complexes. This is illustrated by the example of experimental IR spectra reported earlier for Fe(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes with triazole ligands. Quantum-chemical IR spectral simulations further suggest that certain ligand bands vary between the states with the same total molecular spin, but different distribution of the spin density between the metal centers. However these variations are too subtle to discriminate between the spin transitions of the central and peripheral Fe(II) ions. The experimentally revealed mid-IR markers are therefore conclusive only for the total molecular spin. [ABSTRACT FROM AUTHOR]
ISSN:00222860
DOI:10.1016/j.molstruc.2015.08.001