57Fe Mössbauer and DFT study of the electronic and spatial structures of the iron(ii) (pseudo)clathrochelates: the effect of ligand field strength

Combined experimental 57Fe Mössbauer and theoretical DFT study of a series of iron(ii)-centered (pseudo)macrobicyclic analogs and homologs was performed. The field strength of the corresponding (pseudo)encapsulating ligand was found to affect both the spin state of a caged iron(ii) ion and the elect...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-07, Vol.25 (28), p.18679-18690
Hauptverfasser:	Balatskiy, Denis V, Chuprin, Alexander S, Dudkin, Semyon V, Luis Felipe Desdin-Garcia, Corcho-Valdes, Angel Luis, Antuch, Manuel, Buznik, Vyacheslav M, Svetlana Yu Bratskaya, Voloshin, Yan Z
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Electron density Encapsulation Field strength Iron Iron 57 Ligands Mathematical analysis Mossbauer spectroscopy Quadrupoles Quantum chemistry Tensors
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