Crystal structure, hydrogen bonds and thermal transformations of superprotonic conductor Cs6(SO4)3(H3PO4)4

2021 ◽  
Vol 77 (2) ◽  
Author(s):  
Irina Makarova ◽  
Elena Selezneva ◽  
Laura Canadillas-Delgado ◽  
Estelle Mossou ◽  
Aleksander Vasiliev ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Three Dimensional ◽  
Dimensional System ◽  
Polarization Microscopy ◽  
Cubic Symmetry ◽  
Temperature Changes ◽  
Minimum Potential ◽  
The Stability

Crystals of Cs6(SO4)3(H3PO4)4 belong to the family of alkali metal acid salts that show a high protonic conductivity at relatively low temperatures. Such properties make superprotonic crystals an excellent choice for the study of the influence of the hydrogen subsystem on the physicochemical properties and promising materials for energy-efficient technologies. Single crystals of Cs6(SO4)3(H3PO4)4 were studied by neutron diffraction methods, optical polarization microscopy, scanning electron microscopy and energy-dispersive X-ray spectroscopy. Neutron diffraction studies made it possible to determine the positions of all the atoms with high accuracy, including the H atom on a hydrogen bond characterized by a single-minimum potential, to confirm the chemical composition of the Cs6(SO4)3(H3PO4)4 crystals and their cubic symmetry in low- and high-temperature phases, and to draw conclusions about the three-dimensional system of hydrogen bonds, which is fundamentally different in comparison with other superprotonic compounds. Based on the experimental data obtained, crystal transformations with temperature changes are reported, and the stability of the chemical composition is shown.

scholarly journals Poly[(μ3-3,5-dinitrobenzoato-κ3O1:O1′:O3)(μ2-hydroxido-κ2O:O)copper(II)]

2014 ◽  
Vol 70 (3) ◽  
pp. m112-m113 ◽  
Author(s):  
B. Sinha ◽  
G. C. Dey ◽  
B. Sarkar ◽  
A. Roy ◽  
Seik Weng Ng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Title Complex ◽  
Axial Position ◽  
Coordination Geometry ◽  
Carboxylate Ligands ◽  
The Stability

The title complex, [Cu{μ3-O2CC6H3(NO2)2-3,5}(μ-OH)]n, features zigzag chains in which successive pairs of CuIIatoms are connected by OH bridges and bidentate carboxylate ligands, leading to six-membered Cu(O)(OCO)Cu rings. The zigzag chains are connected into a three-dimensional architecture by Cu—O(nitro) bonds. The coordination geometry of the CuIIatom is square-pyramidal, with the axial position occupied by the nitro O atom, which forms the longer Cu—O bond. Bifurcated hydroxy–nitro O—H...O hydrogen bonds contribute to the stability of the crystal structure.

scholarly journals Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Yassine Hakmaoui ◽  
El Mostapha Rakib ◽  
Souad Mojahidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Packing Arrangement ◽  
The Stability

In the title compound, C8H11N3O4, the imidazole ring and the nitro group are nearly coplanar, with the largest deviation from the mean plane being 0.119 (2) Å. The mean plane through the acetate group is approximately perpendicular to the imidazole ring, subtending a dihedral angle of 75.71 (13)°. In the crystal, molecules are linked by weak C—H...O and very weak C—H...N hydrogen bonds, forming a three-dimensional network. There is also a weak C—H...π(imidazole) interaction, which contributes to the stability of the crystal packing arrangement.

Ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)nicotinate

2007 ◽  
Vol 63 (11) ◽  
pp. o4320-o4320
Author(s):  
Qing-Yun Ren ◽  
Hong-Wu He ◽  
Yong-Yan Yao ◽  
Yu-Cheng Gu
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Framework Structure ◽  
Π Interactions ◽  
Compound C ◽  
The Stability

In the title compound, C16H14N4O5, the benzene ring of the nicotinate residue is inclined at an angle of 64.06 (10)° to the benzene ring of the nitrophenoxy group. The molecules are linked by two intermolecular C—H...O and N—H...N hydrogen bonds into a complex three-dimensional framework structure. C—H...π interactions also contribute to the stability of the crystal packing.

scholarly journals Structure elucidation and docking analysis of 5M mutant of T1 lipase Geobacillus zalihae

PLoS ONE ◽  
2021 ◽  
Vol 16 (6) ◽  
pp. e0251751
Author(s):  
Siti Nor Hasmah Ishak ◽  
Nor Hafizah Ahmad Kamarudin ◽  
Mohd Shukuri Mohamad Ali ◽  
Adam Thean Chor Leow ◽  
Fairolniza Mohd Shariff ◽  
...  
Keyword(s):  
Amino Acids ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Substrate Preference ◽  
Dynamics Simulation ◽  
Dimensional Structure ◽  
Docking Analysis ◽  
Three Dimensional Structure ◽  
Ion Interactions ◽  
The Stability

5M mutant lipase was derived through cumulative mutagenesis of amino acid residues (D43E/T118N/E226D/E250L/N304E) of T1 lipase from Geobacillus zalihae. A previous study revealed that cumulative mutations in 5M mutant lipase resulted in decreased thermostability compared to wild-type T1 lipase. Multiple amino acids substitution might cause structural destabilization due to negative cooperation. Hence, the three-dimensional structure of 5M mutant lipase was elucidated to determine the evolution in structural elements caused by amino acids substitution. A suitable crystal for X-ray diffraction was obtained from an optimized formulation containing 0.5 M sodium cacodylate trihydrate, 0.4 M sodium citrate tribasic pH 6.4 and 0.2 M sodium chloride with 2.5 mg/mL protein concentration. The three-dimensional structure of 5M mutant lipase was solved at 2.64 Å with two molecules per asymmetric unit. The detailed analysis of the structure revealed that there was a decrease in the number of molecular interactions, including hydrogen bonds and ion interactions, which are important in maintaining the stability of lipase. This study facilitates understanding of and highlights the importance of hydrogen bonds and ion interactions towards protein stability. Substrate specificity and docking analysis on the open structure of 5M mutant lipase revealed changes in substrate preference. The molecular dynamics simulation of 5M-substrates complexes validated the substrate preference of 5M lipase towards long-chain p-nitrophenyl–esters.

scholarly journals Diaquatetrakis(dimethyl sulfoxide-κO)cobalt(II) bis[diamminetetrakis(thiocyanato-κN)chromate(III)] dimethyl sulfoxide hexasolvate dihydrate

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Julia A. Rusanova ◽  
Viktoriya V. Dyakonenko ◽  
Valentina V. Semenaka
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Dimensional System ◽  
Water Solvent ◽  
Counter Ions ◽  
Solvent Molecules ◽  
Three Dimensional System

The solvated title salt, [Co(C2H6OS)4(H2O)2][Cr(NCS)4(NH3)2]·6C2H6OS·2H2O, is build up from a complex [Co(DMSO)4(H2O)2]2+ cation (where DMSO is dimethyl sulfoxide), two Reinecke's Salt anions, i.e. [Cr(NCS)4(NH3)2]−, as the complex counter-ions, together with solvent molecules (six DMSO and two water). The crystal packing consists of a branched three-dimensional system of hydrogen bonds involving the DMSO and water solvent molecules, the S atoms of the thiocyanate ligands, and the coordinating NH3 and H2O molecules.

scholarly journals The evolution of developmental patterning under genetic duplication constraints

2007 ◽  
Vol 5 (19) ◽  
pp. 237-245 ◽  
Author(s):  
Miguel A Fuentes ◽  
David C Krakauer
Keyword(s):  
Gene Duplication ◽  
Phenotypic Variability ◽  
Three Dimensional ◽  
Evolutionary Process ◽  
Evolutionary Model ◽  
Dimensional System ◽  
Genetic Robustness ◽  
Complex Adaptive ◽  
Duplication Events ◽  
The Stability

Of considerable interest are the evolutionary and developmental origins of complex, adaptive structures and the mechanisms that stabilize these structures. We consider the relationship between the evolutionary process of gene duplication and deletion and the stability of morphogenetic patterns produced by interacting activators and inhibitors. We compare the relative stability of patterns with a single activator and inhibitor (two-dimensional system) against a ‘redundant’ system with two activators or two inhibitors (three-dimensional system). We find that duplication events can both expand and contract the space of patterns. We study developmental robustness in terms of stochastic escape times from this space, also known as a ‘canalization potential’. We embed the output of pattern formation into an explicit evolutionary model of gene duplication, gene loss and variation in the steepness of the canalization potential. We find that under all constant conditions, the system evolves towards a preference for steep potentials associated with low phenotypic variability and longer lifespans. This preference leads to an overall decrease in the density of redundant genotypes as developmental robustness neutralizes the advantages of genetic robustness.

PERIODIC ORBITS OF THE LORENZ SYSTEM THROUGH PERTURBATION THEORY

2001 ◽  
Vol 11 (10) ◽  
pp. 2559-2566 ◽  
Author(s):  
J. PALACIÁN ◽  
P. YANGUAS
Keyword(s):  
Periodic Orbits ◽  
Lorenz System ◽  
Linear Part ◽  
Three Dimensional ◽  
Invariant Sets ◽  
Dimensional System ◽  
The Matrix ◽  
Lie Transformations ◽  
The Lorenz System ◽  
The Stability

Different transformations are applied to the Lorenz system with the aim of reducing the initial three-dimensional system into others of dimension two. The symmetries of the linear part of the system are determined by calculating the matrices which commute with the matrix associated to the linear part. These symmetries are extended to the whole system up to an adequate order by using Lie transformations. After the reduction, we formulate the resulting systems using the invariants associated to each reduction. At this step, we calculate for each reduced system the equilibria and their stability. They are in correspondence with the periodic orbits and invariant sets of the initial system, the stability being the same.

scholarly journals Tidal Conversion and Dissipation at Steep Topography in a Channel Poleward of the Critical Latitude

2019 ◽  
Vol 49 (5) ◽  
pp. 1269-1291 ◽  
Author(s):  
Kenneth G. Hughes ◽  
Jody M. Klymak
Keyword(s):  
Three Dimensional ◽  
Tidal Energy ◽  
Kelvin Waves ◽  
Internal Tides ◽  
The Arctic ◽  
Energy Budgets ◽  
Dimensional System ◽  
Deep Layers ◽  
The Stability ◽  
Critical Latitude

Abstract In high-latitude fjords and channels in the Canadian Arctic Archipelago, walls support radiating internal tides as Kelvin waves. Such waves allow for significant barotropic to baroclinic tidal energy conversion, which is otherwise small or negligible when poleward of the critical latitude. This fundamentally three-dimensional system of a subinertial channel is investigated with a suite of numerical simulations in rectangular channels of varying width featuring idealized, isolated ridges. Even in channels as wide as 5 times the internal Rossby radius, tidal conversion can remain as high as predicted by an equivalent two-dimensional, nonrotating system. Curves of tidal conversion as a function of channel width, however, do not vary monotonically. Instead, they display peaks and nulls owing to interference between the Kelvin waves along the wall and similar waves that propagate along the ridge flanks, the wavelengths of which can be estimated from linear theory to guide prediction. Because the wavelengths are comparable to width scales of Arctic channels and fjords, the interference will play a first-order role in tidal energy budgets and may consequently influence the stability of glaciers, the ventilation of deep layers, the locations of sediment deposition, and the fate of freshwater exiting the Arctic Ocean.

N,N′-Bis[2-(dimethylammonio)ethyl]oxamide dinitrate

2006 ◽  
Vol 62 (7) ◽  
pp. o3023-o3025
Author(s):  
Wei Sun ◽  
Yan-Tuan Li ◽  
Zhi-Yong Wu ◽  
Yu-Lan Song
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional System ◽  
Special Position ◽  
Compound C ◽  
Three Dimensional System

In the crystal structure of the title compound, C10H24N4O2 2+·2NO3 − or [H4dmaeoxd](NO3)2 {H2dmaeoxd is N,N′-bis[2-(dimethylamino)ethyl]oxamide}, the diprotonated H4dmaeoxd dication occupies a special position on an inversion centre and exhibits a transoid conformation. The six non-H atoms of the oxamide group are almost exactly coplanar. Two symmetry-independent NH groups of the dication form hydrogen bonds with two O atoms belonging to one NO3 − anion. Four independent C—H...O interactions link dications and anions into an infinite three-dimensional system.

Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4′-methylbenzylidene aniline

2001 ◽  
Vol 57 (3) ◽  
pp. 410-414 ◽  
Author(s):  
Jacqueline M. Cole ◽  
Judith A. K. Howard ◽  
Garry J. McIntyre
Keyword(s):  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Diffraction Study ◽  
Second Harmonic ◽  
Three Dimensional ◽  
Neutron Diffraction Study ◽  
Second Order ◽  
High Level

A neutron diffraction study of the non-linear optical (NLO) material 4-nitro-4′-methylbenzylidene aniline (NMBA) is presented. NMBA exhibits a large macroscopic second-order NLO susceptibility, χ(2), and this study shows that hydrogen bonding is, in part, responsible for this. No hydrogen bonding was reported in the X-ray study [Ponomarev et al. (1977). Sov. Phys. Crystallogr. 22, 223–225], whereas the present work shows that C—H...X hydrogen bonds (where X = N, O or π) direct the nature of the three-dimensional lattice. C—H...X (X = N or O) hydrogen bonds are common; however, C—H...π hydrogen-bond motifs are relatively rare. Such intermolecular interactions help extend the molecular charge transfer into the supramolecular realm, the charge transfer originating as a consequence of the high level of molecular planarity and strong donor-to-acceptor interactions. Molecular planarity, coupled with the favourable nature of the hydrogen bonds, results in parallel stacking of molecules in both the a and c crystallographic directions with extremely close interplanar spacings. Such a combination of influential hydrogen-bonding characteristics accounts, in part, for the large second-order NLO output of the material since the phenomenon is so critically dependent upon the nature of the charge transfer.

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