scholarly journals Hydrogen bond order/disorder in a polar one-dimensional confined ice

2014 ◽  
Vol 70 (a1) ◽  
pp. C532-C532
Author(s):  
Jasper Adamson ◽  
Nicholas Funnell ◽  
Amber Thompson ◽  
Andrew Goodwin
Keyword(s):  
Variable Temperature ◽  
Careful Consideration ◽  
Water Molecules ◽  
Temperature Structure ◽  
Porous System ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Dipole Ordering ◽  
Group 3

Ice is one of the most well-studied substances yet forming a polar, bulk phase, where the water molecule dipoles are all aligned, has proved to be challenging. One approach is to confine the water in nanotubes, such that the molecules are restricted in orientation [1], however this hinders their use as ferroelectric devices – the primary application of polar ices. An alternative is to exploit the voids in nanoporous crystalline hosts but there are, as yet, no reported confined ice systems where the water molecules are able to switch between paraelectric and ferroelectric states whilst retaining a crystalline structure. One such porous system is 2,3,6,7,10,11-hexahydroxytriphenylene (HHTP) tetrahydrate, where columnar stacks of the HHTP molecules are arranged in a pseudo-square arrangement and the water molecules occupy the pores, forming one-dimensional, meso-helical chains. The structure, determined previously [2], crystallises in Pbcn, however this places inversion centres within the water chains leading to unphysical intermolecular H...H contacts. A variable-temperature single-crystal X-ray diffraction investigation is described where careful consideration of the data shows how long-range dipole ordering within and between the water chains is induced, by varying temperature, transforming the crystal structure to the polar Pna21 space group [3]. Subsequent reassessment of the ambient temperature structure reveals a superposition of opposing polarisation states.

scholarly journals Synthesis, Structures and Electrochemical Properties of Lithium 1,3,5-Benzenetricarboxylate Complexes

Polymers ◽  
2019 ◽  
Vol 11 (1) ◽  
pp. 126 ◽  
Author(s):  
Pei-Chi Cheng ◽  
Bing-Han Li ◽  
Feng-Shuen Tseng ◽  
Po-Ching Liang ◽  
Chia-Her Lin ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Electrode Materials ◽  
Three Dimensional ◽  
Lithium Ion ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Crystal Transformation ◽  
Discharge Capacities

Four lithium coordination polymers, [Li3(BTC)(H2O)6] (1), [Li3(BTC)(H2O)5] (2), [Li3(BTC)(μ2-H2O)] (3), and [Li(H2BTC)(H2O)] (4) (H3BTC = 1,3,5-benzenetricarboxylatic acid), have been synthesized and characterized. All the structures have been determined using single crystal X-ray diffraction studies. Complexes 1 and 2 have two-dimensional (2-D) sheets, whereas complex 3 has three-dimensional (3-D) frameworks and complex 4 has one-dimensional (1-D) tubular chains. The crystal-to-crystal transformation was observed in 1–3 upon removal of water molecules, which accompanied the changes in structures and ligand bridging modes. Furthermore, the electrochemical properties of complexes 3 and 4 have been studied to evaluate these compounds as electrode materials in lithium ion batteries with the discharge capacities of 120 and 257 mAhg−1 in the first thirty cycles, respectively.

A one-dimensional coordination polymer with a three-dimensional supramolecular framework:catena-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ3-4,4′-sulfonyldibenzoato] trihydrate]

2013 ◽  
Vol 69 (3) ◽  
pp. 241-243 ◽  
Author(s):  
Jun Wang ◽  
Jian-Qing Tao ◽  
Xiao-Juan Xu ◽  
Chun-Yun Tan
Keyword(s):  
Three Dimensional ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Polymeric Compound ◽  
Chain Polymer ◽  
One Dimensional ◽  
X Ray ◽  
Carboxylate Groups ◽  
Metal Organic ◽  
Coordination Patterns

In the title mixed-ligand metal–organic polymeric compound, {[Cd(C14H8O6S)(C16H16N2)]·3H2O}n, the asymmetric unit contains a crystallographically unique CdIIatom, one doubly deprotonated 4,4′-sulfonyldibenzoic acid (H2SDBA) ligand, one 3,4,7,8-tetramethyl-1,10-phenanthroline (TMPHEN) molecule and three solvent water molecules. Each CdIIcentre is six-coordinated by two O atoms from a chelating carboxylate group of a SDBA2−ligand, two O atoms from monodentate carboxylate groups of two different SDBA2−ligands and two N atoms from a chelating TMPHEN ligand. There are two coordination patterns for the carboxylate groups of the SDBA2−ligand, with one in a μ1-η1:η1chelating mode and the other in a μ2-η1:η1bis-monodentate mode. Single-crystal X-ray diffraction analysis revealed that the title compound is a one-dimensional double-chain polymer containing 28-membered rings based on the [Cd2(CO2)2] rhomboid subunit. More interestingly, a chair-shaped water hexamer cluster is observed in the compound.

scholarly journals Temperature-dependent structural change of 1D ice, water nanopipe, in crystal

2014 ◽  
Vol 70 (a1) ◽  
pp. C565-C565
Author(s):  
Akio Wakahara ◽  
Yasuko In
Keyword(s):  
Structural Change ◽  
Water Molecules ◽  
Fold Axis ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
Crystal Axis ◽  
One Dimensional ◽  
X Ray ◽  
Ice Water ◽  
Cluster Unit

One-dimensional ice (1D ice) is formed in the single crystal prepared by mixing tryptophan and pyridoxal-5-phosphate in aqueous solution. This ice (diameter=1.649nm at 90K) consists of a hollow-type nanowire, viz., water nanopipe, and the structure is constructed by piling up the cluster unit of 15 water molecules, five independent waters (W1,--W5) of which are arranged around a 3-fold axis. As can be seen from the side view of this nanopipe, a tape structure is made of the continuous chair-type six-membered rings running parallel to the longest crystal axis, and its three tapes arranged around 3-fold axis are linked together via two kinds of hydrogen bonds of W5 (W5-W2 and W5-W4). Thus, the overall structure of this 1D ice could be described as three-square nanometric column. In order to investigate the temperature-dependent structural change of 1D ice, the crystal structure was refined using the X-ray diffraction data measured at different temperature between 90K and 293K. From these results, it was confirmed that the nanopipe structure is stable under 200K, but W5 and W4 disappear at 220K and 273K, respectively, indicating the importance of W5 for the structural stability of 1D ice.

Synthesis, Structure and Characterization of a Novel 3D Zinc Organophosphonate

2014 ◽  
Vol 936 ◽  
pp. 915-918
Author(s):  
Hui Duan Li
Keyword(s):  
Powder Diffraction ◽  
Organic Ligand ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
One Dimensional ◽  
X Ray ◽  
Open Framework ◽  
Solvothermal Conditions

A novel zinc organophosphonate was synthesized under solvothermal conditions by using [piperazine-1,4-diyldi (methylene)] bis (phosphonic acid) as a organic ligand. Single-crystal X-ray diffraction analysis reveals that compound 1 crystallized in the triclinic space group P-1 (No. 2). Compound 1 formulated as Zn (O3PCH2NHC4H8NHCH2PO3)·H2O. Compound 1 featured a 3D open-framework. Notably, the structure of compound 1 featured one-dimensional channel in the [00 direction. Water molecules were located in these channels. Further characterizations of compound 1 have been performed, including X-ray powder diffraction, IR, ICP and CHN analyses.

Identification of a deleterious phase in photocatalyst based on Cd1 − xZnxS/Zn(OH)2by simulated XRD patterns

2017 ◽  
Vol 73 (3) ◽  
pp. 360-368 ◽  
Author(s):  
Svetlana Cherepanova ◽  
Dina Markovskaya ◽  
Ekaterina Kozlova
Keyword(s):  
Experimental Data ◽  
Thermogravimetric Analysis ◽  
Variable Temperature ◽  
Interlayer Distance ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Xrd Pattern ◽  
X Ray ◽  
Diffraction Peaks ◽  
Xrd Patterns

The X-ray diffraction (XRD) pattern of a deleterious phase in the photocatalyst based on Cd1 − xZnxS/Zn(OH)2contains two relatively intense asymmetric peaks withd-spacings of 2.72 and 1.56 Å. Very small diffraction peaks with interplanar distances of (d) ≃ 8.01, 5.40, 4.09, 3.15, 2.49 and 1.35 Å are characteristic of this phase but not always observed. To identify this phase, the XRD patterns for sheet-like hydroxide β-Zn(OH)2and sheet-like hydrozincite Zn5(CO3)2(OH)6as well as for turbostratic hydrozincite were simulated. It is shown that the XRD pattern calculated on the basis of the last model gives the best correspondence with experimental data. Distances between layers in the turbostratically disordered hydrozincite fluctuate aroundd≃ 8.01 Å. This average layer-to-layer distance is significantly higher than the interlayer distance 6.77 Å in the ordered Zn5(CO3)2(OH)6probably due to a deficiency of CO32−anions, excess OH−and the presence of water molecules in the interlayers. It is shown by variable-temperature XRD and thermogravimetric analysis (TGA) that the nanocrystalline turbostratic nonstoichiometric hydrozincite-like phase is quite thermostable. It decomposes into ZnO in air above 473 K.

The Na—O bond in sodium fenamate

2019 ◽  
Vol 75 (5) ◽  
pp. 766-774 ◽  
Author(s):  
Marta S. Krawczyk ◽  
Irena Majerz
Keyword(s):  
Noncovalent Interaction ◽  
Sodium Cation ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Surrounding Water ◽  
Polymeric Structure ◽  
One Dimensional ◽  
X Ray ◽  
The One ◽  
Intramolecular Hydrogen

The one-dimensional polymeric structure of sodium diaquafenamate–water (1/1) was studied by X-ray diffraction. The sodium cation is coordinated to one oxygen atom of the carboxylate group and to four water oxygen atoms. To characterize the Na—O bonds, the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) approaches have been used. Both methods confirmed that the Na—O bonds are very weak, comparable with the weak N—H...O intramolecular hydrogen bond. The polymeric structure is stabilized by the interaction of the sodium cation with the surrounding water molecules.

Synthesis, Crystal Structure, and Spectral Characterization of Novel Three-dimensional Supramolecular Networks with One-dimensional Channels Based on Keggin-type Polyoxoanions and Mixed-Valence Dibenzotetrathiafulvalenes

2007 ◽  
Vol 62 (2) ◽  
pp. 195-199 ◽  
Author(s):  
Dongmei Shi ◽  
Haijun Pang ◽  
Fanxia Meng ◽  
Yu Sun ◽  
Kun Liu ◽  
...  
Keyword(s):  
Mixed Valence ◽  
Three Dimensional ◽  
Radical Cations ◽  
Water Molecules ◽  
Supramolecular Network ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Keggin Type ◽  
Supramolecular Networks

A new organic/inorganic salt formed by mixed-valence dibenzotetrathiafulvalene (DBTTF) radical cations and the spherical Keggin-type polyoxometalate anions [H3BW12O40]2− was obtained by electrochemical oxidation of the donor in an acetonitrile and a 1,2-dichloroethane solution containing the polyanion. The compound has been characterized by X-ray diffraction, elemental analysis, EPR, IR and Raman spectroscopy. X-Ray diffraction experiments have revealed that the compound consists of heteropolyanions, water molecules and DBTTF radical cations. The organic radicals form trimers and dimers via π-π stacking; moreover, the polyoxoanions and the organic donors are also held together by hydrogen bonding interactions. In their packing arrangement, a three-dimensional supramolecular network with one-dimensional channels along the b axis is established with uncoordinated water molecules residing in the channels.

A new CoIIcomplex of diniconazole: synthesis, crystal structure and antifungal activity

2015 ◽  
Vol 71 (10) ◽  
pp. 889-893 ◽  
Author(s):  
Teng Xi ◽  
Jie Li ◽  
Biao Yan ◽  
Mingyan Yang ◽  
Jirong Song ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antifungal Activity ◽  
Water Molecules ◽  
Dimensional Chain ◽  
X Ray Diffraction ◽  
Octahedral Structure ◽  
One Dimensional ◽  
X Ray ◽  
Solvent Water ◽  
Crystal Structural

A new CoIIcomplex of diniconazole, namely diaqua[(E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl-κN4)pent-1-en-3-ol]cobalt(II) dinitrate dihydrate, [Co(C15H17Cl2N3O)3(H2O)2](NO3)2·2H2O, was synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Crystal structural analysis shows that the centrosymmetric CoIIcation is coordinated by four diniconazole ligands and two water molecules, forming a six-coordinated octahedral structure. There are also two free nitrate counter-anions and two additional solvent water molecules in the structure. Intermolecular O—H...O hydrogen bonds link the complex cations into a one-dimensional chain. In addition, the antifungal activity of the complex againstBotryosphaeria ribis,Gibberella nicotiancola,Botryosphaeria berengrianaandAlternariasolaniwas studied. The results indicate that the complex shows a higher antifungal activity forBotryosphaeria ribisandBotryosphaeria berengrianathan diniconazole, but a lower antifungal activity forGibberella nicotiancolaandAlternariasolani.

scholarly journals One-dimensional lanthanide chain bridged by nitronyl nitroxide radical ligand: structure and magnetic properties

2020 ◽  
Vol 185 ◽  
pp. 04052
Author(s):  
Hui Yang Dong ◽  
Me Zhu
Keyword(s):  
Variable Temperature ◽  
Nitroxide Radical ◽  
Antiferromagnetic Interaction ◽  
Nitronyl Nitroxide ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
One Dimensional ◽  
X Ray ◽  
Ligand Structure ◽  
Radical Ligand

In order to synthesize the molecular magnetic material, the complex{Nd(hfac)3(NIT-5MeThien)}n(NIT-5MeThien=2-(5-Methyl-2ˊ-thienyl)-5--4,4,5,5-tetramethyl-imidazoline-1-oxyl-3-oxide) has been synthesized by the reaction using radical ligand and Nd(hfac)3•2H2O. X-ray diffraction analysis showed that the compound belongs to the monoclinic system and constituted by Nd(hfac)3 and NIT-5MeThien to obtain a one-dimensional chain which nitroxide radical acted as a bridged ligand through the N-O groups. Variable temperature magnetization of complex was shown the antiferromagnetic interaction between Nd(III) ion and nitroxide radical.

scholarly journals Unusual potassium-oxalate coordination in the two-dimensional trimetallic [CoCl(NH3)5][KCr(C2O4)3]·0.5H2O complex

2014 ◽  
Vol 12 (6) ◽  
pp. 652-658 ◽  
Author(s):  
Grzegorz Wrzeszcz ◽  
Andrzej Wojtczak ◽  
Magdalena Zawadzka
Keyword(s):  
Variable Temperature ◽  
Water Molecules ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Potassium Oxalate ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Variable Temperature Magnetic Susceptibility ◽  
Different Types ◽  
Heterometallic Compound

AbstractA new heterometallic compound, [CoCl(NH3)5][KCr(C2O4)3]·0.5H2O (1), has been synthesized and characterized by elemental analysis, IR and electronic spectra, thermal analysis, variable temperature magnetic susceptibility measurements, and single crystal X-ray diffraction. Compound 1 consists of two-dimensional [{KCr(C2O4)3}n]2n− layers, [CoCl(NH3)5]2+ ions and water molecules. Within the 2-D layer, three different types of oxalate coordination modes are present. Each K cation is coordinated by eight oxygen atoms from oxalate groups and also weakly interacts with the ninth oxygen atom. The extensive network of hydrogen bond is formed between the [KCr(C2O4)3]2− layer and the [CoCl(NH3)5]2+ ions. These interactions involve all hydrogen atoms of ammonia ligads and water molecule.

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