scholarly journals Investigating the Effect of Positional Isomerism on the Assembly of Zirconium Phosphonates Based on Tritopic Linkers

2019 ◽  
Author(s):  
Marco Taddei ◽  
Stephen J. I. Shearan ◽  
Anna Donnadio ◽  
Mario Casciola ◽  
Riccardo Vivani ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Proton Conductor ◽  
Oh Groups ◽  
Porous Architecture ◽  
Zirconium Phosphonates ◽  
Zirconium Phosphonate ◽  
Network Of Hydrogen Bonds ◽  
Positional Isomerism

We report on the use of a novel tritopic phosphonic linker, 2,4,6-tris[3-(phosphonomethyl)phenyl]-1,3,5-triazine, for the synthesis of a layered zirconium phosphonate, named UPG-2. Comparison with the structure of the permanently porous UPG-1, based on the related linker 2,4,6-tris[4-(phosphonomethyl)phenyl]-1,3,5-triazine, reveals that positional isomerism disrupts the porous architecture in UPG-2 by preventing the formation of infinitely extended chains connected through Zr-O-P-O-Zr bonds. The presence of free, acidic P-OH groups and an extended network of hydrogen bonds makes UPG-2 a good proton conductor, reaching values as high as 5.7x10<sup>-4</sup> S cm<sup>-1</sup>.<br>

scholarly journals Investigating the Effect of Positional Isomerism on the Assembly of Zirconium Phosphonates Based on Tritopic Linkers

2019 ◽  
Author(s):  
Marco Taddei ◽  
Stephen J. I. Shearan ◽  
Anna Donnadio ◽  
Mario Casciola ◽  
Riccardo Vivani ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Proton Conductor ◽  
Oh Groups ◽  
Porous Architecture ◽  
Zirconium Phosphonates ◽  
Zirconium Phosphonate ◽  
Network Of Hydrogen Bonds ◽  
Positional Isomerism

We report on the use of a novel tritopic phosphonic linker, 2,4,6-tris[3-(phosphonomethyl)phenyl]-1,3,5-triazine, for the synthesis of a layered zirconium phosphonate, named UPG-2. Comparison with the structure of the permanently porous UPG-1, based on the related linker 2,4,6-tris[4-(phosphonomethyl)phenyl]-1,3,5-triazine, reveals that positional isomerism disrupts the porous architecture in UPG-2 by preventing the formation of infinitely extended chains connected through Zr-O-P-O-Zr bonds. The presence of free, acidic P-OH groups and an extended network of hydrogen bonds makes UPG-2 a good proton conductor, reaching values as high as 5.7x10<sup>-4</sup> S cm<sup>-1</sup>.<br>

scholarly journals Investigating the Effect of Positional Isomerism on the Assembly of Zirconium Phosphonates Based on Tritopic Linkers

2019 ◽  
Author(s):  
Marco Taddei ◽  
Stephen J. I. Shearan ◽  
Anna Donnadio ◽  
Mario Casciola ◽  
Riccardo Vivani ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Proton Conductor ◽  
Oh Groups ◽  
Porous Architecture ◽  
Zirconium Phosphonates ◽  
Zirconium Phosphonate ◽  
Network Of Hydrogen Bonds ◽  
Positional Isomerism

We report on the use of a novel tritopic phosphonic linker, 2,4,6-tris[3-(phosphonomethyl)phenyl]-1,3,5-triazine, for the synthesis of a layered zirconium phosphonate, named UPG-2. Comparison with the structure of the permanently porous UPG-1, based on the related linker 2,4,6-tris[4-(phosphonomethyl)phenyl]-1,3,5-triazine, reveals that positional isomerism disrupts the porous architecture in UPG-2 by preventing the formation of infinitely extended chains connected through Zr-O-P-O-Zr bonds. The presence of free, acidic P-OH groups and an extended network of hydrogen bonds makes UPG-2 a good proton conductor, reaching values as high as 5.7x10<sup>-4</sup> S cm<sup>-1</sup>.<br>

Kristallstruktur, Infrarot- und Ramanspektren sowie thermische Zersetzung von Magnesiumtetrahydrogendimesoperiodat, MgH4I2O10 · 6H2O

1999 ◽  
Vol 54 (8) ◽  
pp. 999-1008 ◽  
Author(s):  
R. Nagel ◽  
M. Botova ◽  
G. Pracht ◽  
E. Suchanek ◽  
M. Maneva ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Thermal Analyses ◽  
Monoclinic Space Group ◽  
Infrared And Raman Spectra ◽  
Crystal Data ◽  
Scanning Calorimetry ◽  
Oh Groups ◽  
X Ray ◽  
Network Of Hydrogen Bonds ◽  
Magnesium Compound

Crystal structure, DRIFT, infrared and Raman spectra, and the results of thermal analyses of the hitherto wrongly as Mg(H4IO6)2 · 4H20 and Mg(IO4) · 8H2O described dimesoperiodate MgH4I2O10 · 6H2O and of the isostructural zinc compound are presented. The compounds crystallize in the monoclinic space group P21 (Z = 2) with a = 1071.0(2), b = 547.0(1), c = 1194.9(2) pm, and β = 112.58(3)° and a = 1073.3(3), b = 545.3(2), c = 1188.3(5) pm, and β = 112.52(3)°, respectively. The structure, which was refined from X-ray single crystal data of the magnesium compound (R1 = 2.72%, 3824 independet reflections), is built up from isolated distorted M(H2O)62+ octahedra and dimesoperiodate ions H4I2O102- connected by a network of hydrogen bonds formed by the H4I2O102- ions and six crystallographically different hydrate H2O molecules. The strength of the hydrogen bonds ranges from unusually weak bonds corresponding to uncoupled (isotopically dilute samples) OD stretching modes of > 2600cm-1 and very strong ones (νOD: < 2200 cm-1). The IO stretching modes of the transconfigurated H4I2O102- ions are assigned to terminal I-O groups (816 cm-1), I-OH groups (746 and 762cm-1) and bridging I-O groups (618 and 647cm-1). On heating, MgH4I2O10 · 6H2O undergoes dehydration in the range of 373 - 485 K (Differential Scanning Calorimetry) to two different polymorphs of magnesium metaperiodate (H4I2O102-→2IO4- + 2H2O). Anhydrous Mg(IO4)2 is instable. Above 423 K (high-temperature Raman data), it decomposes to magnesium iodates.

scholarly journals Modification of Chitin Particles with Ionic Liquids Containing Ethyl Substituent in a Cation

2017 ◽  
Vol 2017 ◽  
pp. 1-9 ◽  
Author(s):  
Malgorzata M. Jaworska ◽  
Andrzej Górak ◽  
Joanna Zdunek
Keyword(s):  
Particle Size ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Particle Size Distribution ◽  
Size Distribution ◽  
High Viscosity ◽  
Physical Structure ◽  
Ethyl Group ◽  
Network Of Hydrogen Bonds

Chitin cannot be dissolved in conventional solvents due to the strong inter- and intrasheet network of hydrogen bonds and the large number of crystalline regions. Some ionic liquids (ILs) have been suggested in the literature as possible solvents for chitin. Seven of them, all having an ethyl group as substituent in the cationic ring, have been tested in this work: [Emim][Cl], [Emim][Br], [Emim][I], [Emim][OAc], [Emim][Lact], [Epyr][I], and [EMS][BFSI]. Chitin was insoluble in [EMS][BFSI] while for all other ILs solubility was limited due to high viscosity of solutions and equilibria have not been reached. Changes in physical structure, particle size distribution, and crystallinity of recovered chitin depended on ionic liquid used. Increase in porosity was observed for chitin treated with [Emim][Cl], [Emim][I], [Emim][Br], and [Emim][Lact]; changes in particle size distribution were observed for [Emim][AcOH] and [EMS][BFSI]; increase in crystallinity was noticed for chitin treated with [Epyr][I] while decrease in crystallinity for [Emim][I] was noticed. All tested ionic liquids were reused four times and changes in FTIR spectra could be observed for each IL.

Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate studied using transferred electron-density parameters

2018 ◽  
Vol 74 (5) ◽  
pp. 534-541 ◽  
Author(s):  
Ammara Shahid ◽  
Ambreen Aziz ◽  
Sajida Noureen ◽  
Maqsood Ahmed ◽  
Sammer Yousuf ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Electron Density ◽  
Van Der Waals Interactions ◽  
Estradiol Valerate ◽  
Spectrometric Analysis ◽  
Spectroscopic Techniques ◽  
Charge Delocalization ◽  
Atom Model ◽  
Network Of Hydrogen Bonds

The biologically transformed product of estradiol valerate, namely 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate, C18H22O3·H2O, has been investigated using UV–Vis, IR, 1H and 13C NMR spectroscopic techniques, as well as by mass spectrometric analysis. Its crystal structure was determined using single-crystal X-ray diffraction based on data collected at 100 K. The structure was refined using the independent atom model (IAM) and the transferred electron-density parameters from the ELMAM2 database. The structure is stabilized by a network of hydrogen bonds and van der Waals interactions. The topology of the hydrogen bonds has been analyzed by the Bader theory of `Atoms in Molecules' framework. The molecular electrostatic potential for the transferred multipolar atom model reveals an asymmetric character of the charge distribution across the molecule due to a substantial charge delocalization within the molecule. The molecular dipole moment was also calculated, which shows that the molecule has a strongly polar character.

2-Hydroxypropane-1,3-diammonium bis(phosphonato)zincate(II) hemihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2779-m2779
Author(s):  
Andrew S. Holtby ◽  
William T. A. Harrison
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Mirror Plane ◽  
Oh Groups ◽  
Positional Disorder ◽  
Twofold Axis ◽  
Compound C

In the title compound, (C3H12N2O)[Zn(HPO3)2]·0.5H2O, the inorganic macroanionic chain is built up from ZnO4 tetrahedra and HPO3 pseudo-pyramids sharing vertices. The organic dication shows positional disorder of its central –OH group in a 0.614 (7):0.386 (7) ratio. The components interact by way of O—H...O and N—H...O hydrogen bonds. The Zn atom lies on a crystallographic twofold axis and one C atom, the disordered O atoms of the –OH groups and the water O atom lie on a crystallographic mirror plane.

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

scholarly journals 3,3′-(Dodecane-1,12-diyl)bis(1-methylimidazolium) 5,5′-azotetrazolate heptahydrate

IUCrData ◽  
2017 ◽  
Vol 2 (9) ◽  
Author(s):  
Gerhard Laus ◽  
Klaus Wurst ◽  
Herwig Schottenberger
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Compound C ◽  
Network Of Hydrogen Bonds

The title compound, C20H36N4·C2N10·7H2O, was obtained by reaction of 1-methylimidazole with 1,12-dibromododecane, followed by repeated ion metathesis (bromide → sulfate → azotetrazolate). An intricate network of hydrogen bonds is formed between anions and water molecules, leading to a layered arrangement parallel to (101).

scholarly journals Crystal structure of 2,6-bis(3-hydroxy-3-methylbut-1-yn-1-yl)pyridine monohydrate

2020 ◽  
Vol 76 (11) ◽  
pp. 1737-1740
Author(s):  
Take-aki Koizumi ◽  
Toshikazu Takata
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Pyridine Ring ◽  
Pyridine Molecule ◽  
Pyridine Derivative ◽  
Oh Groups

In the title pyridine derivative, C15H17NO2·H2O, the two OH groups are oriented in directions opposite to each other with respect to the plane of the pyridine ring. In the crystal, hydrogen bonds between the pyridine molecule and the water molecule, viz. Ohydroxy—H...Owater, Ohydroxy—H...Ohydroxy, Owater—H...Ohydroxy and Owater—H···Npyridine, result in the formation of a ribbon-like structure running along [011].

scholarly journals (μ-Dihydrogen pyrazine-2,3,5,6-tetracarboxylato-κ6O2,N1,O6;O3,N4,O5)bis(diaqualithium) monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. m172-m172 ◽  
Author(s):  
Wojciech Starosta ◽  
Janusz Leciejewicz
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Crystal Water ◽  
Rotation Axes ◽  
Trigonal Bipyramidal ◽  
Carboxylate Groups ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Network Of Hydrogen Bonds ◽  
Distorted Trigonal Bipyramidal

The structure of the title compound, [Li2(C8H2N2O8)(H2O)4]·H2O, is composed of dinuclear molecules in which the ligand bridges two symmetry-related LiIions, each coordinated also by two water O atoms, in anO,N,O′-manner. The Li and N atoms occupy special positions on twofold rotation axes, whereas a crystal water molecule is located at the intersection of three twofold rotation axes. The LiIcation shows a distorted trigonal–bipyramidal coordination. Two carboxylate groups remain protonated and form short interligand hydrogen bonds. The molecules are held together by a network of hydrogen bonds in which the coordinating and solvation water molecules act as donors and carboxylate O atoms as acceptors, forming a three-dimensional architecture.

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