Hydrogen storage in the manganese containing metal–organic framework MOF-73

Rydén, Jens; Öberg, Sven; Heggie, M. I.; Rayson, Mark; Briddon, P.R.

doi:10.1016/j.micromeso.2012.08.024

Cited by 14 publications

(2 citation statements)

References 32 publications

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“…2c). Several porous MOFs based on rod-shaped SBUs have been reported, in which the rigid bridging ligands provide the walls of the square channels [21][22][23]. In this study, even the binder being rigid and the sinusoidal SBUs, the network presented itself distorted the diamond-shaped.…”

Section: Resultsmentioning

confidence: 70%

Construction of a series of rare earth metal-organic frameworks supported by thiophenedicarboxylate linker: Synthesis, characterization, crystal structures and near-infrared/visible luminescence

Marques

Santos

Corrêa

et al. 2016

Inorganica Chimica Acta

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Six novel rare earth metal organic-frameworks with the general formula {[RE 2 (2,5-tdc) 3 (dmso) 2 ]ÁH 2 O} n (RE = Y III , Pr III , Nd III , Sm III , Er III and Tm III ; 2,5-tdc 2À = 2,5-thiophenedicarboxylate anion; dmso = dimethylsulfoxide) were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermal analysis (TG/DTA) are reported. Structure analysis reveals that RE III ions show distorted capped trigonal-prismatic geometry. The 2,5-tdc 2À ligands connect four RE III centers, adopting (j 1-j 1)-(j 1-j 1)-l 4 coordination mode, generating an interesting 3D network with potential application for gas adsorption. Photophysical properties were studied using excitation/emission spectra and the photoluminescence data show the near infrared (NIR) and visible (Vis) emission with the characteristic transitions: 1 D 2 ? 3 F 2 for Pr III , 4 F 3/2 ? 4 I J (J = 9/2, 11/2 and 13/2) for Nd III , 4 G 5/2 ? 6 H J (J = 5/2, 7/2, 9/2 and 11/2) for Sm III and 4 I 13/2 ? 4 I 15/2 for Er III. This study indicates that 2,5-tdc 2À ligand is able to act as a sensitizer for emission in NIR and Vis region in these ions.

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Section: Resultsmentioning

confidence: 70%

Construction of a series of rare earth metal-organic frameworks supported by thiophenedicarboxylate linker: Synthesis, characterization, crystal structures and near-infrared/visible luminescence

Marques

Santos

Corrêa

et al. 2016

Inorganica Chimica Acta

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“…Mulliken charges have been widely used, mainly due to the simplicity and computational speed with which they can be obtained. For these reason they have been widely used in MOFs [44][45][46][47][48][49][50][51][52][53]. There are two main problems with the Mulliken charges.…”

Section: A Mulliken Chargesmentioning

confidence: 99%

Atomic charges for modeling metal–organic frameworks: Why and how

Hamad

Balestra

Bueno-Pérez

et al. 2015

Journal of Solid State Chemistry

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Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the wavefunction or the electronic density or the system, as obtained with quantum mechanical calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties IRMOF-1. arXiv:1802.08771v1 [cond-mat.mtrl-sci]

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