Crystal chemical characterization and computational modeling of a μ-oxo Fe(III) complex with 1,10-phenanthroline clarify its interaction and reactivity with montmorillonite
| العنوان: | Crystal chemical characterization and computational modeling of a μ-oxo Fe(III) complex with 1,10-phenanthroline clarify its interaction and reactivity with montmorillonite |
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| المؤلفون: | Fabrizio Bernini, Claro Ignacio Sainz Díaz, Maria Franca Brigatti, Daniele Malferrari, Marco Borsari, Elena Castellini |
| المصدر: | Rendiconti Lincei. 28:605-614 |
| بيانات النشر: | Springer Science and Business Media LLC, 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | Phenanthroline, 02 engineering and technology, Crystal structure, 010402 general chemistry, 01 natural sciences, law.invention, Crystal, chemistry.chemical_compound, law, Ab initio quantum chemistry methods, Thermal analysis, Crystallization, Ab initio calculations, Iron phenanthroline, Montmorillonite, X-ray diffraction, 2300, Agricultural and Biological Sciences (all), Earth and Planetary Sciences (all), General Environmental Science, Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Crystallography, X-ray crystallography, General Earth and Planetary Sciences, 0210 nano-technology, General Agricultural and Biological Sciences, Powder diffraction, Monoclinic crystal system |
| الوصف: | This work provides a systematic study of the μ-oxo-di-fac-[triaqua-(1,10-phenanthroline-κ2 N,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) A, β = 90.133(2)°, V = 1497.62(8) A3. 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. |
| تدمد: | 1720-0776 2037-4631 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb6e8758fdc07f8867f2813166416bbd https://doi.org/10.1007/s12210-017-0615-1 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....fb6e8758fdc07f8867f2813166416bbd |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Springer Verlag. | تدمد: | 17200776 20374631 |
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