Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn 2 Al-LDH: Structural analysis and evaluation of their basic and acid sites

Tavares, Sérgio R.; Nakagaki, Shirley; Leitão, Alexandre A.

doi:10.1016/j.clay.2017.03.029

Cited by 6 publications

(3 citation statements)

References 46 publications

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“…DFT has already contributed to the deeper understanding of layered materials including layered double hydroxides (LDH), , layered hydroxide salts (LHS), and montmorillonite-like compounds . Moreover, many applications could be investigated by computational simulations, such as ion exchange, , exfoliation, , catalytic processes, and intercalations and reactions of molecules. , …”

Section: Introductionmentioning

confidence: 99%

“…51 Moreover, many applications could be investigated by computational simulations, such as ion exchange, 52,53 exfoliation, 54,55 catalytic processes, and intercalations and reactions of molecules. 56,57 In this study, we report a comprehensive chemical and structural characterization of magadiite. The structure is solved using 3D ED and accurately refined by Rietveld refinement against powder X-ray diffraction (PXRD) data, supported by DFT calculations.…”

Section: ■ Introductionmentioning

confidence: 99%

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The Elusive Structure of Magadiite, Solved by 3D Electron Diffraction and Model Building

et al. 2021

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In addition to a great swelling ability, layered silicates also allow the functionalization of their interlayer region to form various robust green materials that are used as CO 2 adsorbents, drug carriers, or catalysts. Here, the unique magadiite structure, which has resisted elucidation despite many attempts and applications the material offers, is finally described. A materialspecific strategy allowed the use of 3D electron diffraction which led to the success of deciphering the atomic structure. In order to enable an ab initio structure solution of the electron beam sensitive material, a sodium-free dehydrated form of magadiite was synthetically isolated, and, from that, it was subsequently possible to derive a structure model for the sodium form of magadiite, later successfully refined against powder X-ray diffraction data. Furthermore, a geometry optimization and simulations of spectroscopic data with DFT methods confirm the obtained crystal structure of sodium magadiite. These results finally prompted a detailed description of the layers and of the chemically active interlayer region and provide a huge impact toward the design of new and more efficient materials based on functionalized magadiite and related structures.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

The Elusive Structure of Magadiite, Solved by 3D Electron Diffraction and Model Building

et al. 2021

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“…Metal tetraaza[14]annulenes have been investigated using the DFT as potential carbon monoxide (CO) and molecular oxygen sensors . Applications as antibacterial materials formed of porphyrin‐glucose, the intercalation of Fe(III)‐porphyrin between layered double hydroxides of Zn 2 Al to improve the stability of the guest species, and the detection of nitroxyl by iron and cobalt porphyrins, are among other studies in the field of porphyrins.…”

Section: Quantum Chemical Studies and Potential Applicationsmentioning

confidence: 99%

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Cárdenas-Jirón

Borges-Martínez

Mera‐Adasme

et al. 2018

Int J of Quantum Chemistry

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Porphyrins and expanded porphyrins are fascinating molecular structures, and its wide applicability in different fields of the nanoscience has produced an extensive number of scientific publications. The purpose of this article is to review the research performed on porphyrins and expanded porphyrins in the Latin American region at a theoretical level of quantum chemistry using different methodologies available. The present review is organized considering the most important applications that these molecular systems have found. In this way, we classify the reported works in the following fields studied by the nanoscience: molecular electronics, dye‐sensitized solar cells, and photodynamic therapy. Because of its relevance, we also highlight other reports focused on the topological analysis of the electron density and aromaticity. Current investigation on these topics applied to porphyrin‐ and expanded porphyrin‐based systems and the future perspective in this field are presented.

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Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content

Nangoi

Faro

Souza

et al. 2018

Applied Clay Science

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Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn 2 Al-LDH: Structural analysis and evaluation of their basic and acid sites

Cited by 6 publications

References 46 publications

The Elusive Structure of Magadiite, Solved by 3D Electron Diffraction and Model Building

The Elusive Structure of Magadiite, Solved by 3D Electron Diffraction and Model Building

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content

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