This work provides a systematic study of the μ-oxo-di-fac-[triaqua-(1,10-phenanthroline-κ2N,N′)-iron(III)]bis(sulfate), [(OH2)3(phen)FeOFe(phen)(OH2)3] (SO4)2 (phen = phenanthroline). Crystal structure is determined by single-crystal X-ray diffraction data and refined to R = 0.039. The crystal structure is monoclinic (Z = 2), space group P21 with unit cell dimensions a = 8.5157(3), b = 17.6434(5), c = 9.9678(3) Å, β = 90.133(2)°, V = 1497.62(8) Å3. The triaqua(1,10-phenanthroline)iron(III) parts are linked through one oxo-bridge. Both Fe(III) cations show a distorted octahedral coordination. The single-crystal data are complemented by computational chemistry modeling at quantum mechanical level, X-ray powder diffraction at room and high temperature conditions and by thermal analysis. Molecular modeling suggests that the role of the crystallization water molecules is critical to establish the intermolecular interactions for the stability of the crystal structure.
Crystal chemical characterization and computational modeling of a μ-oxo Fe(III) complex with 1,10-phenanthroline clarify its interaction and reactivity with montmorillonite / Brigatti, Maria Franca; Díaz, Claro Ignacio Sainz; Borsari, Marco; Bernini, Fabrizio; Castellini, Elena; Malferrari, Daniele. - In: RENDICONTI LINCEI. SCIENZE FISICHE E NATURALI. - ISSN 2037-4631. - 28:4(2017), pp. 605-614.
Data di pubblicazione: | 2017 |
Titolo: | Crystal chemical characterization and computational modeling of a μ-oxo Fe(III) complex with 1,10-phenanthroline clarify its interaction and reactivity with montmorillonite |
Autore/i: | Brigatti, Maria Franca; Díaz, Claro Ignacio Sainz; Borsari, Marco; Bernini, Fabrizio; Castellini, Elena; Malferrari, Daniele |
Autore/i UNIMORE: | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1007/s12210-017-0615-1 |
Rivista: | |
Volume: | 28 |
Fascicolo: | 4 |
Pagina iniziale: | 605 |
Pagina finale: | 614 |
Codice identificativo ISI: | WOS:000414721600003 |
Codice identificativo Scopus: | 2-s2.0-85015250100 |
Citazione: | Crystal chemical characterization and computational modeling of a μ-oxo Fe(III) complex with 1,10-phenanthroline clarify its interaction and reactivity with montmorillonite / Brigatti, Maria Franca; Díaz, Claro Ignacio Sainz; Borsari, Marco; Bernini, Fabrizio; Castellini, Elena; Malferrari, Daniele. - In: RENDICONTI LINCEI. SCIENZE FISICHE E NATURALI. - ISSN 2037-4631. - 28:4(2017), pp. 605-614. |
Tipologia | Articolo su rivista |
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