Estimation of interlamellar water molecules in sphingomyelin bilayer systems studied by DSC and X-ray diffraction

2004 ◽  
Vol 416 (1-2) ◽  
pp. 105-111 ◽  
Author(s):  
M. Kodama ◽  
M. Abe ◽  
Y. Kawasaki ◽  
K. Hayashi ◽  
S. Ohira ◽  
...  
Keyword(s):  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
Interlamellar Water

Structural Study of a new Compound Based on Acid 1,4-Cyclohexanedicarboxylic (1,4-CDC)

2010 ◽  
Vol 6 (1) ◽  
pp. 891-896
Author(s):  
Manel Halouani ◽  
M. Dammak ◽  
N. Audebrand ◽  
L. Ktari
Keyword(s):  
Aqueous Solution ◽  
Water Molecules ◽  
Carboxyl Group ◽  
X Ray Diffraction ◽  
Compound I ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Cyclohexanedicarboxylic Acid

One nickel 1,4-cyclohexanedicarboxylate coordination polymers, Ni2 [(O10C6H4)(COO)2].2H2O  (I), was hydrothermally synthesized from an aqueous solution of Ni (NO3)2.6H2O, (1,4-CDC) (1,4-CDC = 1,4-cyclohexanedicarboxylic acid) and tetramethylammonium nitrate. Compound (I) crystallizes in the monoclinic system with the C2/m space group. The unit cell parameters are a = 20.1160 (16) Å, b = 9.9387 (10) Å, c = 6.3672 (6) Å, β = 97.007 (3) (°), V= 1263.5 (2) (Å3) and Dx= 1.751g/cm3. The refinement converged into R= 0.036 and RW = 0.092. The structure, determined by single crystal X-ray diffraction, consists of two nickel atoms Ni (1) and Ni (2). Lots of ways of which is surrounded by six oxygen atoms, a carboxyl group and two water molecules.

A New Organic-Inorganic Hybrid Based on L-Arginine and Polyoxoanion

2015 ◽  
Vol 1105 ◽  
pp. 335-338
Author(s):  
Qiong Wu ◽  
Jing Lu ◽  
Xiao Lin Ji ◽  
Tao Yu Zou ◽  
Zhen Fang Qiao ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Sodium Cation ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Inorganic Hybrid ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Photocatalytic Activities ◽  
Metal Organic ◽  
Supramolecular Networks

Modifying polyoxometalates with organic and/or metal-organic moieties is a widely adopted method for broading the range of properties. In this work a new polyoxometalate constructed from Anderson-type polyoxoanions and L-arginine (Arg =L-arginine) molecules Na [CrMo6(OH)6O18]}(H2Arg)2·8H2O(1) has been synthesized via conventional method and characterized by routine techniques. Single-crystal X-Ray diffraction analysis shows that compound 1 is constructed by chiralL-arginine grafted Anderson-type clusters, sodium cation and water molecules which are further stabilized by hydrogen bonding interactions constitute 3D supramolecular networks. In addition, both antitumor behavior and photocatalytic activities of compound 1 were investigated.

Synthesis, Characterization and Thermal Behavior of  HYP2O7·3H2O Electrical Properties of  HYP2O7

2021 ◽  
Author(s):  
Rahma Rahzelli Zrelli ◽  
Fathia Chehimi-Moumen ◽  
Dalila Ben Hassen-Chehimi ◽  
Malika Trabelsi-Ayadi
Keyword(s):  
Infrared Spectroscopy ◽  
Electrical Properties ◽  
Complex Analysis ◽  
Optical Band Gap ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Soft Chemistry ◽  
Medium Temperature ◽  
X Ray ◽  
Three Stages

Abstract The synthesis of the diphosphate HYP2O7·3H2O was made via soft chemistry route from evaporation of aqueous solution at room temperature. The obtained compound, was characterized by means of X-ray diffraction (XRD) and infrared spectroscopy (IR). The results showed a high purity phase. IR spectrum of this diphosphate revealed usual signals related to P2O7 diphosphate group and water molecules. The thermal decomposition of the synthesized product by DTA / TG proceeded through four stages leading to the formation of the Y2P4O13 as a final product. On the other hand, its decomposition by CRTA took place in three stages leading to the formation of the anhydrous diphosphate HYP2O7 as a final product. X-ray powder diffraction and infrared spectroscopy were used to identify these materials. Furthermore the electrical properties of the HYP2O7 were investigated through impedance complex analysis. Modest conductivity has been observed in this material at relatively medium temperature range. Activation energy of 0.67 and 1.44 eV, was deduced from the corresponding Arrhenius plot.The optical band gap of the title compound is calculated and found to be 2.71 eV.

New Method of Preparation and Property Study of the Montmorillonite Modified with CTAB

2011 ◽  
Vol 284-286 ◽  
pp. 377-381
Author(s):  
Ji Chu Zhang ◽  
Ze Peng Zhang ◽  
Bo Hu ◽  
Gang Liu
Keyword(s):  
Contact Angle ◽  
Ammonium Bromide ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Hydrophobic Property ◽  
X Ray ◽  
Structure And Property ◽  
Organic Components ◽  
Ft Ir ◽  
Better Than

In this paper, Ca2+-montmorillonite (Ca2+-Mt) was modified with cationic surfactant hexadecyl trimethyl ammonium Bromide (CTAB) directly, without changing Ca2+-Mt into Na+-montmorillonite (Na+-Mt). X-ray diffraction (XRD), thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FT-IR), contact angle tests and rotary viscosity tests were used to characterize the structure and property of the organo-montmorillonite. The results of XRD show that interlayer space (d001) of the product is 4.05nm. The results of TGA indicate the ratio of weight loss of the organic components in the product is 37.7%. The results of FT-IR indicate there are organic components and hardly any water molecules in the product. All these findings indicate that the CTAB has intercalated into the galleries of Ca2+-Mt. Contact angle tests shows the product is well hydrophobic and the hydrophobic property is as good as that of organo-montmorillonite modified from Na+-Mt. Rotary viscosity tests show that the viscosity of the product at the rotational speed of 6R/min is 1226mPa·s, much better than that of the organo- montmorillonite modified from Na+-Mt which is 1070 mPa·s. The thixotropy index of the product is 9.22, much better than that of the organo-montmorillonite modified from Na+-Mt which is 5.88. It can be concluded that organo-montmorillonite with perfect interlayer expansion and thixotropic property was prepared by modifying Ca2+-Mt with CTAB directly.

scholarly journals Synthesis and Complexation Properties of 2-Hydroxy-5-methoxyphenylphosphonic Acid (H3L1). Crystal Structure of the [Cu(H2L1)2(Н2О)2] Complex

2021 ◽  
Vol 91 (11) ◽  
pp. 2176-2186
Author(s):  
G. S. Tsebrikova ◽  
Yu. I. Rogacheva ◽  
I. S. Ivanova ◽  
A. B. Ilyukhin ◽  
V. P. Soloviev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Methoxy Group ◽  
Protonation Constants ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Stability ◽  
Intramolecular Hydrogen ◽  
Oxygen Atoms

Abstract 2-Hydroxy-5-methoxyphenylphosphonic acid (H3L1) and the complex [Cu(H2L1)2(H2O)2] were synthesized and characterized by IR spectroscopy, thermogravimetry, and X-ray diffraction analysis. The polyhedron of the copper atom is an axially elongated square bipyramid with oxygen atoms of phenolic and of monodeprotonated phosphonic groups at the base and oxygen atoms of water molecules at the vertices. The protonation constants of the H3L1 acid and the stability constants of its Cu2+ complexes in water were determined by potentiometric titration. The protonation constants of the acid in water are significantly influenced by the intramolecular hydrogen bond and the methoxy group. The H3L1 acid forms complexes CuL‒ and CuL24‒ with Cu2+ in water.

Crystal Structure of Calcium Picrate Pentahydrate: A New Eight-Coordinate Stereochemistry for [M(bidentate)2(unidentate)4]

1979 ◽  
Vol 32 (2) ◽  
pp. 301 ◽  
Author(s):  
V Diakiw ◽  
TW Hambley ◽  
DL Kepert ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Single Crystal ◽  
Title Compound ◽  
Lattice Site ◽  
The Other ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Triangular Face ◽  
X Ray

The crystal structure of the title compound, Ca(C6H2N307)2,5H2O, has been determined by single-crystal X-ray diffraction at 295(1) K and refined by least squares to a residual of 0.049 for 1513 'observed' reflections. Crystals are orthorhombic, Pmab, a 24.169(6), b l0.292(7), c 8.554(2) �, Z 4. The stereochemistry about the calcium has not been observed previously for the system [M(bidentate)2- (unidentate)4]; in the present structure, the calcium is coordinated by a pair of bidentate picrate ligands and the four water molecules in an array in which three of the water molecules occupy a triangular face of a square antiprism, the overall array having m symmetry. The remaining water molecule occupies a lattice site with no close interaction with the other species.

Synthesis, crystal structure, and vibrational spectra of the complex maleic acid•2H2O•18-crown-6

1990 ◽  
Vol 68 (12) ◽  
pp. 2183-2189 ◽  
Author(s):  
Pierre Audet ◽  
Rodrigue Savoie ◽  
Michel Simard
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Maleic Acid ◽  
Water Molecules ◽  
Infrared And Raman Spectra ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
X Ray ◽  
O 18 ◽  
Stoichiometric Complex

A stoichiometric complex of formula maleic acid•2H2O•18-crown-6 has been obtained from maleic acid and the macrocyclic polyether 18-crown-6. Crystals of this complex have been shown by X-ray diffraction crystallography to belong to the Cc space group of the monoclinic system. The acid molecules in the adduct are linked to each other through a water molecule, giving infinite [-acid-H2O-]n chains. They are also linked to the crown ether via water molecules. The infrared and Raman spectra of the complex are presented and compared to those of crystalline maleic acid. Keywords: maleic acid/18-crown-6, structure, X-ray, spectra.

Etude structurale par diffraction des RX et spectroscopie IR des hydrates 10 et 8.4 Å de kaolinite

1999 ◽  
Vol 32 (5) ◽  
pp. 968-976 ◽  
Author(s):  
S. Jemai ◽  
A. Ben Haj Amara ◽  
J. Ben Brahim ◽  
A. Plançon
Keyword(s):  
Water Molecule ◽  
Octahedral Site ◽  
Ammonium Fluoride ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Tetrahedral Sheet ◽  
X Ray ◽  
Octahedral Sites ◽  
Sheet Structure

Two hydrated kaolinites, characterized by 10 and 8.4 Å basal distances, were synthesized by treating the kaolinite KGa-1 with dimethyl sulfoxide (DMSO) and ammonium fluoride (NH4F). The X-ray diffraction study was based on a comparison between the experimental and calculated profiles. This study was conducted in two steps: firstly, the study of the 00lreflections enabled the determination of the stacking mode alongc*, the number of water molecules and their positions along the normal to the plane of the sheet structure; secondly, the study of thehkbands, withhand/ork≠ 0, enabled the determination of the stacking mode and the positions of the water molecules in the (a,b) plane. The 10 Å hydrated kaolinite is characterized by two water molecules per Al2Si2O5(OH)4unit, situated at 3 and 3.4 Å from the hydroxyl surface, over the octahedral sites. Two adjacent layers are translated with respect to each other, withT11= −0.38a− 0.37b+ 10n. The 8.4 Å hydrated kaolinite is characterized by one water molecule per Al2Si2O5(OH)4unit, situated at 2.4 Å from the hydroxyl surface and inserted between the vacant octahedral site and the ditrigonal cavity of the tetrahedral sheet. The corresponding interlayer shift isT11= −0.355a+ 0.35b+ 8.4n.

scholarly journals Molecular Dynamics Modellization and Simulation of Water Diffusion through Plant Cutin

1999 ◽  
Vol 54 (11) ◽  
pp. 896-902 ◽  
Author(s):  
Antonio Matas ◽  
Antonio Heredia
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Structural Information ◽  
Md Simulations ◽  
Water Molecules ◽  
Plant Cuticle ◽  
X Ray Diffraction ◽  
Cross Link ◽  
X Ray ◽  
Good Agreement

Abstract A theoretical molecular modelling study has been conducted for cutin, the biopolyester that forms the main structural component of the plant cuticle. Molecular dynamics (MD) simulations, extended over several ten picoseconds, suggests that cutin is a moderately flexible netting with motional constraints mainly located at the cross-link sites of functional ester groups. This study also gives structural information essentially in accordance with previously reported experimental data, obtained from X -ray diffraction and nuclear magnetic resonance experiments. MD calculations were also performed to simulate the diffusion of water mole­cules through the cutin biopolymer. The theoretical analysis gives evidence that water perme­ation proceedes by a “hopping mechanism”. Coefficients for the diffusion of the water molecules in cutin were obtained from their mean-square displacements yielding values in good agreement with experimental data.

scholarly journals Synthesis, Crystal Structure, Thermal Analysis, and DFT Calculations of Molecular Copper(II) Chloride Complexes with Bitopic Ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane

Crystals ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 222
Author(s):  
Lider ◽  
Sukhikh ◽  
Smolentsev ◽  
Semitut ◽  
Filatov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Coordination Compounds ◽  
Density Functional ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Chloride Complexes ◽  
Functional Theory ◽  
X Ray ◽  
Lattice Water ◽  
Ir Bands

Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz4) of the composition [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O and [Cu2(µ2Pz4)(DMSO)2Cl4]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.

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