The Different Organization of Water in Zeolite L and Its MOF Mimic

2019 ◽  
Author(s):  
gloria tabacchi ◽  
Ettore Fois
Keyword(s):  
Hydrogen Bonds ◽  
Metal Organic Framework ◽  
Water Molecules ◽  
One Dimensional ◽  
Zeolite L ◽  
High Proton ◽  
Metal Organic ◽  
The One ◽  
The Individual ◽  
Water Hydrogen

Abstract:<div>Confinement of molecules inside one dimensional arrays of channel-shaped cavities has led to an impressive number of technologically interesting materials. However, the interactions governing the properties of the supramolecular aggregates still remain obscure, even in the case of the most common guest molecule: water. Herein, we use computational chemistry methods (#compchem) to study the water organization inside two different channel-type environments: zeolite L – a widely used matrix for inclusion of dye molecules, and ZLMOF – the closest metal-organic-framework mimic of zeolite L. In ZLMOF, the methyl groups of the ligands protrude inside the channels, creating nearly isolated nanocavities. These cavities host well-separated ring-shaped clusters of water molecules, dominated mainly by water-water hydrogen bonds. ZLMOF channels thus provide arrays of „isolated supramolecule“ environments, which might be exploited for the individual confinement of small species with interesting optical or catalytic properties. In contrast, the one dimensional nanochannels of zeolite L contain a continuous supramolecular structure, governed by the water interactions with potassium cations and by water-water hydrogen bonds. Water molecules impart a significant energetic stabilization to both materials, which increases by increasing the water content in ZLMOF, while the opposite trend is observed in zeolite L. The water network in zeolite L contains an intriguing hyper-coordinated structure, where a water molecule is surrounded by 5 strong hydrogen bonds. Such a structure, here described for the first time in zeolites, can be considered as a water pre-dissociation complex and might explain the experimentally detected high proton activity in zeolite L nanochannels. </div>

The Different Organization of Water in Zeolite L and Its MOF Mimic

2019 ◽  
Author(s):  
gloria tabacchi ◽  
Ettore Fois
Keyword(s):  
Hydrogen Bonds ◽  
Metal Organic Framework ◽  
Water Molecules ◽  
One Dimensional ◽  
Zeolite L ◽  
High Proton ◽  
Metal Organic ◽  
The One ◽  
The Individual ◽  
Water Hydrogen

Abstract:<div>Confinement of molecules inside one dimensional arrays of channel-shaped cavities has led to an impressive number of technologically interesting materials. However, the interactions governing the properties of the supramolecular aggregates still remain obscure, even in the case of the most common guest molecule: water. Herein, we use computational chemistry methods (#compchem) to study the water organization inside two different channel-type environments: zeolite L – a widely used matrix for inclusion of dye molecules, and ZLMOF – the closest metal-organic-framework mimic of zeolite L. In ZLMOF, the methyl groups of the ligands protrude inside the channels, creating nearly isolated nanocavities. These cavities host well-separated ring-shaped clusters of water molecules, dominated mainly by water-water hydrogen bonds. ZLMOF channels thus provide arrays of „isolated supramolecule“ environments, which might be exploited for the individual confinement of small species with interesting optical or catalytic properties. In contrast, the one dimensional nanochannels of zeolite L contain a continuous supramolecular structure, governed by the water interactions with potassium cations and by water-water hydrogen bonds. Water molecules impart a significant energetic stabilization to both materials, which increases by increasing the water content in ZLMOF, while the opposite trend is observed in zeolite L. The water network in zeolite L contains an intriguing hyper-coordinated structure, where a water molecule is surrounded by 5 strong hydrogen bonds. Such a structure, here described for the first time in zeolites, can be considered as a water pre-dissociation complex and might explain the experimentally detected high proton activity in zeolite L nanochannels. </div>

Water in zeolite L and its MOF mimic

2019 ◽  
Vol 234 (7-8) ◽  
pp. 495-511 ◽  
Author(s):  
Ettore Fois ◽  
Gloria Tabacchi
Keyword(s):  
Hydrogen Bonds ◽  
Metal Organic Framework ◽  
One Dimensional ◽  
Zeolite L ◽  
High Proton ◽  
Metal Organic ◽  
The One ◽  
The Individual ◽  
First Time ◽  
Water Hydrogen

Abstract Confinement of molecules in one dimensional arrays of channel-shaped cavities has led to technologically interesting materials. However, the interactions governing the supramolecular aggregates still remain obscure, even for the most common guest molecule: water. Herein, we use computational chemistry methods (#compchem) to study the water organization inside two different channel-type environments: zeolite L – a widely used matrix for inclusion of dye molecules, and ZLMOF – the closest metal-organic-framework mimic of zeolite L. In ZLMOF, the methyl groups of the ligands protrude inside the channels, creating nearly isolated nanocavities. These cavities host well-separated ring-shaped clusters of water molecules, dominated mainly by water-water hydrogen bonds. ZLMOF provides arrays of “isolated supramolecule” environments, which might be exploited for the individual confinement of small species with interesting optical or catalytic properties. In contrast, the one dimensional channels of zeolite L contain a continuous supramolecular structure, governed by the water interactions with potassium cations and by water-water hydrogen bonds. Water imparts a significant energetic stabilization to both materials, which increases with the water content in ZLMOF and follows the opposite trend in zeolite L. The water network in zeolite L contains an intriguing hypercoordinated structure, where a water molecule is surrounded by five strong hydrogen bonds. Such a structure, here described for the first time in zeolites, can be considered as a water pre-dissociation complex and might explain the experimentally detected high proton activity in zeolite L nanochannels.

scholarly journals [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Sabina Yasmin ◽  
Saswata Rabi ◽  
Avijit Chakraborty ◽  
Huey Chong Kwong ◽  
Edward R. T. Tiekink ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Complex Salt ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Hirshfeld Surfaces ◽  
The Individual ◽  
Water Hydrogen

The title CuII macrocyclic complex salt tetrahydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) tetragonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intramolecular amine-N—H...O(carboxylate) hydrogen bonds. Hydrogen bonding is also prominent in the molecular packing with amide-N—H...O(amide) interactions, leading to eight-membered {...HNCO}2 synthons, amide-N—H...O(water), water-O—H...O(carboxylate) and water-O—H...O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water molecules owing to their distinctive supramolecular association. For each of the anion and cation, H...H contacts predominate (50.7 and 65.2%, respectively) followed by H...O/O...H contacts (44.5 and 29.9%, respectively).

scholarly journals catena-Poly[[diaquabis[1,4-bis(pyridin-4-yl)buta-1,3-diyne-κN]iron(II)]-μ-cyanido-κ2N:C-[dicyanido-κ2C-platinum(II)]-μ-cyanido-κ2C:N]

IUCrData ◽  
2017 ◽  
Vol 2 (10) ◽  
Author(s):  
Lucia Piñeiro-López ◽  
Francisco Javier Valverde-Muñoz ◽  
Maksym Seredyuk ◽  
Kateryna Znovjyak
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Stacking Interactions ◽  
One Dimensional ◽  
Polymeric Chains ◽  
The One

The molecular structure of the title compound, [FePt(CN)4(C14H8N2)2(H2O)2]n, consists of one-dimensional polymeric [–Fe–NC–Pt(CN)2–CN–]∞chains. Two water molecules and two monodentate 1,4-bis(pyridin-4-yl)buta-1,3-diyne (bpb) ligand molecules complete the octahedral coordination sphere of the FeIIatoms. The Fe—N(py) bond length (py is pyridine) is 2.2700 (15) Å, Fe—N(cyanide) is 2.1185 (16) Å and the Fe—O distance is 2.1275 (14) Å. The water molecules are hydrogen bonded to either bpb ligands or cyanide groups of the planar [Pt(CN)4]2−anion of adjacent polymeric chains. These O—H...N hydrogen bonds, in conjunction with offset and tilted π–π stacking interactions between bpb ligands and cyanide groups, extend the one-dimensional chains into a three-dimensional assembly.

A new one-dimensional CdII coordination polymer incorporating 2,2′-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylate)

2018 ◽  
Vol 74 (10) ◽  
pp. 1128-1132 ◽  
Author(s):  
Yan-Ju Liu ◽  
Di Cheng ◽  
Ya-Xue Li ◽  
Jun-Di Zhang ◽  
Huai-Xia Yang
Keyword(s):  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Coordination Geometry ◽  
One Dimensional ◽  
Distorted Octahedral ◽  
The One

Imidazole-4,5-dicarboxylic acid (H3IDC) and its derivatives are widely used in the preparation of new coordination polymers owing to their versatile bridging coordination modes and potential hydrogen-bonding donors and acceptors. A new one-dimensional coordination polymer, namely catena-poly[[diaquacadmium(II)]-μ3-2,2′-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylato)], [Cd(C16H6N4O8)0.5(H2O)2] n or [Cd(H2Phbidc)1/2(H2O)2] n , has been synthesized by the reaction of Cd(OAc)2·2H2O (OAc is acetate) with 2,2′-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylic acid) (H6Phbidc) under solvothermal conditions. In the polymer, one type of Cd ion (Cd1) is six-coordinated by two N atoms and two O atoms from one H2Phbidc4− ligand and by two O atoms from two water molecules, forming a significantly distorted octahedral CdN2O4 coordination geometry. In contrast, the other type of Cd ion (Cd2) is six-coordinated by two N atoms and two O atoms from two symmetry-related H2Phbidc4− ligands and by two O atoms from two symmetry-related water molecules, leading to a more regular octahedral coordination geometry. The Cd1 and Cd2 ions are linked by H2Phbidc4− ligands into a one-dimensional chain which runs parallel to the b axis. In the crystal, the one-dimensional chains are connected through hydrogen bonds, generating a two-dimensional layered structure parallel to the ab plane. Adjacent layers are further linked by hydrogen bonds, forming a three-dimensional structure in the solid state.

Switching on the proton transport pathway of a lanthanide metal–organic framework by one-pot loading of tetraethylene glycol for high proton conduction

2018 ◽  
Vol 47 (27) ◽  
pp. 9096-9102 ◽  
Author(s):  
Xi Wang ◽  
Dandan Lou ◽  
Xiangcheng Lu ◽  
Jianbin Wu ◽  
Ying Mu ◽  
...  
Keyword(s):  
Proton Conductivity ◽  
Proton Transport ◽  
Metal Organic Framework ◽  
Tetraethylene Glycol ◽  
Transport Pathway ◽  
One Pot ◽  
High Proton ◽  
Metal Organic ◽  
Lanthanide Metal ◽  
The One

We enhance the proton conductivity of a lanthanide MOF compared to commercial Nafion by the one-pot loading of tetraethylene glycol.

scholarly journals Crystal structure of catena-poly[[gold(I)-μ-cyanido-[diaquabis(2-phenylpyrazine)iron(II)]-μ-cyanido] dicyanidogold(I)]

2019 ◽  
Vol 75 (8) ◽  
pp. 1149-1152 ◽  
Author(s):  
Olesia I. Kucheriv ◽  
Diana D. Barakhtii ◽  
Sergey O. Malinkin ◽  
Sergiu Shova ◽  
Il'ya A. Gural'skiy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Metal Organic Framework ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Polymeric Complex ◽  
Polymeric Chains ◽  
Metal Organic

In the title polymeric complex, {[Fe(CN)2(C10H8N2)2(H2O)2][Au(CN)2]} n , the FeII ion, which is located on a twofold rotation axis, has a slightly distorted FeN4O2 octahedral geometry. It is coordinated by two phenylpyrazine molecules, two water molecules and two dicyanoaurate anions, the Au atom also being located on a second twofold rotation axis. In the crystal, the coordinated dicyanoaurate anions bridge the FeII ions to form polymeric chains propagating along the b-axis direction. In the crystal, the chains are linked by Owater—H...Ndicyanoaurate anions hydrogen bonds and aurophillic interactions [Au...Au = 3.5661 (3) Å], forming layers parallel to the bc plane. The layers are linked by offset π–π stacking interactions [intercentroid distance = 3.643 (3) Å], forming a supramolecular metal–organic framework.

Synthesis, structures, and fluorescence properties of one novel Cobalt metal–organic framework based on a tetraphenylethene-core ligand

2019 ◽  
Vol 44 (3-4) ◽  
pp. 193-197
Author(s):  
Xiudian Xu ◽  
Yu Liang ◽  
Junfeng Li ◽  
Lei Zhou ◽  
Li-Zhuang Chen ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Three Dimensional ◽  
Fluorescence Emission ◽  
Dimensional Structure ◽  
Cobalt Metal ◽  
One Dimensional ◽  
Metal Organic ◽  
The One ◽  
Mixture Of Ligands ◽  
Organic Framework

A new three-dimensional luminescent cobalt (II) metal–organic framework, [Co(Titpe)(bcpf)·(DMF)]·(H2O)2·(DMF) (compound 1, JUST-8) (Titpe = 1,1,2,2-tetrakis(4-(1H-imidazol-1-yl)phenyl)ethane, bcpf = 4,4′-sulfonyldibenzoic acid; DMF =  N, N-dimethylformamide), has been solvothermally synthesized by using CoCl2·6H2O and a mixture of ligands: Titpe ligand and bcpf ligand. Single crystal X-ray analysis reveals that 1 crystallizes in the triclinic system and [Formula: see text] space group with a = 13.2097(14) Å, b = 13.9519(14) Å, c = 14.4413(15) Å, α = 89.949(7)°, β = 70.303(7)°, γ = 80.322(7)°, V = 2465.7(5) Å3, Z = 2, Mr =1032.97, Dc = 1.391 g/cm3, μ = 0.455 mm−1, F(000) = 1070, R = 0.0585, and wR = 0.1540 for 8674 observed reflections ( I > 2σ( I)). Its overall structure is a double-fold interpenetrated framework, and it shows a porosity of 12.97% based on a calculation by PLATON and a 4- c type topological network with the point symbol of {6^5.8}. The Co atom bridges the Titpe ligands to form the one-dimensional chains into a two-dimensional layered structure and then connects the auxiliary ligands to get a three-dimensional structure. Compound 1 showed a blue fluorescence emission with the peak maximum at 431 nm (λex = 314 nm).

scholarly journals Poly[[tetraaquabis(μ-hydroxyacetato-κ4O1,O2:O1,O1′)-μ2-sulfato-κ2O:O′-dicadmium(II)] monohydrate]

2009 ◽  
Vol 65 (6) ◽  
pp. m648-m649 ◽  
Author(s):  
Urszula Rychlewska ◽  
Beata Warzajtis ◽  
Mirjana Dj. Dimitrijević ◽  
Nenad S. Draskovic ◽  
Miloš I. Djuran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Ethylenediaminetetraacetic Acid ◽  
Metal Organic Framework ◽  
Water Molecules ◽  
Two Dimensional ◽  
Sulfate Anion ◽  
Solvent Water ◽  
Acid Type ◽  
Metal Organic

The title compound, {[Cd2(C2H3O3)2(SO4)(H2O)4]·H2O}n, was obtained unintentionally in a transmetallation reaction. The crystal structure contains a two-dimensional metal–organic framework based on CdII–(μ-hydroxyacetato-κ4O1,O2:O1,O1′)–CdIIzigzag chains joined together by bridging SO4anions. The resulting layers are shifted with respect to each other and are stacked along thecaxis. Their construction is supported by hydrogen bonds between water molecules and between water molecules and carboxylate or sulfate groups. Neighbouring layers are bridged by hydrogen bonds between the hydroxyl substituent and a sulfate anion. The sulfate anion and solvent water molecule are located on twofold axes. The results demonstrate that care must be taken when preparing ethylenediaminetetraacetic acid-type complexes by transmetallation, in order to avoid precipitation of metal complexes with the α-hydroxyacetate ligand.

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