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Magnetic properties and pH-controlled reversible interconversion of µ-oxido into µ-hydroxido in oxo-carboxylato bridged iron(III) dimers: Theoretical and experimental insights
- Title
- Magnetic properties and pH-controlled reversible interconversion of µ-oxido into µ-hydroxido in oxo-carboxylato bridged iron(III) dimers: Theoretical and experimental insights
- Authors
- Richa; Kumar A.; Verma I.; Garg P.; Erande R.D.; Javed S.; Rajput A.; Garcia C.J.G.; Mota A.J.; Arora H.
- Ewha Authors
- Akhilesh Kumar
- SCOPUS Author ID
- Akhilesh Kumar
- Issue Date
- 2023
- Journal Title
- Journal of Molecular Structure
- ISSN
- 2228-2860
- Citation
- Journal of Molecular Structure vol. 1285
- Keywords
- Broken symmetry; DFT; Dinuclear iron complexes; Magnetic properties; pH-controlled; Reversible interconversion
- Publisher
- Elsevier B.V.
- Indexed
- SCIE; SCOPUS
- Document Type
- Article
- Abstract
- Three dinuclear complexes of formula [FeIII2(µ-O)(µ-OOCR)(L)2](ClO4)·G, with R/G=H/(EtOAc)2 (1·2EtOAc), CH3/(Et2O)2 (2·2Et2O) and C6H5/(CH3OH)2(CH3CN)2 (3·2CH3OH·2CH3CN), [where HL = 2-((((1-methylbenzimidazol-2-yl)methyl)(pyridin-2-ylmethyl)amino)methyl)phenol] have been prepared. The ligand provides a N,N,N,O donor set in its deprotonated form. X-ray diffraction analyses revealed that the complexes have a similar oxido-carboxylato-bridged structure where each metal ion has a tertiary amine, one imidazolyl N atom, one pyridyl N atom and a phenolate O atom as terminal coordination. Thus, each metal centre assumes a FeIIIN3O3 coordination in an octahedral environment. Addition of acid lead to the generation of similar dinuclear complexes formulated as [FeIII2(µ-OH)(µ-OOCR)(L)2](ClO4)2, with R=H (1H), CH3 (2H) and C6H5 (3H) in solution. This protonation of the µ-O bridge is reversible and addition of base regenerates the original complexes (1–3). Magnetic measurements showed intramolecular antiferromagnetic Fe···Fe interactions in compounds 1–3 with J = ‒276(1), ‒197(1) and ‒190(1) cm−1, respectively. DFT/B3LYP calculation helped us to explicitly state the sign and magnitude of the magnetic coupling constants along with an approaching to the spin density distribution. © 2023 Elsevier B.V.
- DOI
- 10.1016/j.molstruc.2023.135426
- Appears in Collections:
- 연구기관 > 나노바이오·에너지소재센터 > Journal papers
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