Syntheses, crystal structures, luminescent properties of two new molecular solids with tetra(isothiocyanate)zinc(II) and substituted benzyl triphenylphosphonium cations

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“…X-ray diffraction study (I) crystallizes in a triclinic system with the P1 space group. [37][38][39][40][41][42][43][44]. Fig.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, crystal structure, computational studies and spectroscopic characterization of a hybrid material self-assembly from tetra(isothiocyanate)cobalt(II) anion and 1-(4-methoxyphenyl)piperazinium

Gharbi

Fujita

Lefèbvre

et al. 2021

Journal of Molecular Structure

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“…To compare experimental IR wavenumbers for the modified CPO-27 MOFs with those calculated for the two binding variants, we have scaled our method by performing vibrational analysis for the selected monomeric thiocyanate complexes containing either of the three Mg, Zn or Ni metals. The Cambridge Structural Database (CSD) database search gave a few structurally characterized compounds including two complexes of [Zn(NCS) 4 ] 2– (CSD codes: MENBEM, MUDPIM, NESMOP) − and [Ni(NCS) 6 ] 4– (CSD codes: FILVAA, YIGGIH01) , whose averaged experimental CN wavenumbers were 2085 and 2095 cm –1 , respectively. Their comparison with the values calculated by our method (2113 and 2119 cm –1 , respectively) allowed us to estimate the scaling factor for the method as 0.988 (experimental/calculated), which was applied for the calculated raw wavenumbers in the modified CPO-27 , and the scaled values were compared with the experimental wavenumbers (see Table S1).…”

Section: Results and Discussionmentioning

confidence: 99%

Trojan Horse Thiocyanate: Induction and Control of High Proton Conductivity in CPO-27/MOF-74 Metal–Organic Frameworks by Metal Selection and Solvent-Free Mechanochemical Dosing

Lupa

Kozyra

Jajko

et al. 2021

ACS Appl. Mater. Interfaces

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Proton-conducting metal–organic frameworks (MOFs) have been gaining attention for their role as solid-state electrolytes in various devices for energy conversion and storage. Here, we present a convenient strategy for inducing and tuning of superprotonic conductivity in MOFs with open metal sites via postsynthetic incorporation of charge carriers enabled by solvent-free mechanochemistry and anion coordination. This scalable approach is demonstrated using a series of CPO-27/MOF-74 [M 2 (dobdc); M = Mg 2+ , Zn 2+ , Ni 2+ ; dobdc = 2,5-dioxido-1,4-benzenedicarboxylate] materials loaded with various stoichiometric amounts of NH 4 SCN. The modified materials are not achievable by conventional immersion in solutions. Periodic density functional theory (DFT) calculations, supported by infrared (IR) spectroscopy and powder X-ray diffraction, provide structures of the modified MOFs including positions of inserted ions inside the [001] channels. Despite the same type and concentration of proton carriers, the MOFs can be arranged in the increasing order of conductivity (Ni < Zn < Mg), which strongly correlates with amounts of water vapor adsorbed. We conclude that the proton conductivity of CPO-27 materials can be controlled over a few orders of magnitude by metal selection and mechanochemical dosing of ammonium thiocyanate. The dosing of a solid is shown for the first time as a useful, simple, and ecological method for the control of material conductivity.

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Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex

Makhlouf

Louis

Benjamin

et al. 2023

Journal of Molecular Structure

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Syntheses, crystal structures, luminescent properties of two new molecular solids with tetra(isothiocyanate)zinc(II) and substituted benzyl triphenylphosphonium cations

Cited by 9 publications

References 44 publications

Synthesis, crystal structure, computational studies and spectroscopic characterization of a hybrid material self-assembly from tetra(isothiocyanate)cobalt(II) anion and 1-(4-methoxyphenyl)piperazinium

Synthesis, crystal structure, computational studies and spectroscopic characterization of a hybrid material self-assembly from tetra(isothiocyanate)cobalt(II) anion and 1-(4-methoxyphenyl)piperazinium

Trojan Horse Thiocyanate: Induction and Control of High Proton Conductivity in CPO-27/MOF-74 Metal–Organic Frameworks by Metal Selection and Solvent-Free Mechanochemical Dosing

Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex

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