Effect of cation substitution on structural transition: synthesis, characterization and theoretical studies of NaCa4B3O9, NaCaBO3, NaSrBO3 and Li4CaB2O6

2015 ◽  
Vol 17 (39) ◽  
pp. 26359-26368 ◽  
Author(s):  
Yun Yang ◽  
Xin Su ◽  
Shilie Pan ◽  
Zhihua Yang
Keyword(s):  
Single Crystal ◽  
Structural Transition ◽  
Theoretical Studies ◽  
Cation Substitution ◽  
X Ray Diffraction ◽  
X Ray

NaCa4B3O9, NaCaBO3, NaSrBO3 and Li4CaB2O6 are characterized by single crystal X-ray diffraction. The effect of cations on structural cannot be neglected.

High pressure single crystal X-ray diffraction study on α-quartz

1999 ◽  
Vol 214 (6) ◽  
Author(s):  
J. Kim-Zajonz ◽  
S. Werner ◽  
H. Schulz
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
The Other ◽  
Data Sets ◽  
Theoretical Studies ◽  
Intensity Data ◽  
X Ray Diffraction ◽  
Pressure Derivative ◽  
X Ray ◽  
Murnaghan Equation

AbstractSingle crystal X-ray diffraction experiments onVolumina of the unit cell were determined to 13.1 GPa, by combining the data with data taken from the literature; the bulk modulus and pressure derivative calculate to 38.7(3) GPa and 5.2(1) respectively according to a Birch-Murnaghan equation of state.Intensity data were collected at 10.9(1), 12.0(1), 12.1(1), 12.6(1) and 13.1(1) GPa. From the five intensity data sets, one was collected using synchrotron radiation at HASYLAB/DESY and the other four using a conventional X-ray tube. Results show that the SiOIn addition to the five intensity data sets collected, X-ray diffraction experiments were carried out up to 19.3 GPa in order to address the question of when the structure undergoes amorphization. It was observed that up to 19.3 GPa, no pressure-induced amorphization takes place. This result is in agreement with studies carried out on powder quartz and theoretical studies.

Regioselective and Catalyst-Free Epoxidation of (E)-3-[3-(2-Hydroxyaryl)-3-oxoprop-1-en-1-yl]chromones

Synlett ◽  
2018 ◽  
Vol 29 (20) ◽  
pp. 2633-2637 ◽  
Author(s):  
Mohamed Hammadi ◽  
Oualid Talhi ◽  
Artur Silva ◽  
Rachid Ameraoui ◽  
Ridha Hassaine ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Double Bond ◽  
Single Crystal ◽  
Density Functional ◽  
2D Nmr ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Uncatalyzed Reaction ◽  
High Yields

The uncatalyzed reaction of hydrogen peroxide with (E)-3-[3-(2-hydroxyaryl)-3-oxoprop-1-en-1-yl]chromones resulted in a regio­selective epoxidation of the chromone intracyclic C(2)=C(3) double bond to afford unique isomeric (E)-7a-[3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-1aH-oxireno[2,3-b]chromen-7(7aH)-ones in high yields. 2D NMR and single-crystal X-ray diffraction were used to elucidate the structures of the chromanone epoxides. Density functional theoretical studies demonstrated a high electrophilicity of the starting chromones.

The Stannides RE2Ni2Sn (RE = Pr, Ho, Er, Tm) – Structural Transition from the W2B2Co to the Mo2B2Fe Type as a Function of the Rare Earth Size

2013 ◽  
Vol 68 (1) ◽  
pp. 10-16 ◽  
Author(s):  
Birgit Heying ◽  
Ute Ch. Rodewald ◽  
Bernard Chevalier
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
Single Crystal ◽  
Earth Element ◽  
Structural Transition ◽  
Structure Type ◽  
X Ray Diffraction ◽  
X Ray ◽  
Arc Melting ◽  
The Rare Earth

The stannides RE2Ni2Sn (RE=Pr, Ho, Er, Tm) were synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. Pr2Ni2Sn crystallizes with the orthorhombic W2B2Co-type structure, Immm, a=443.8(1), b=572.1(1), c=855.1(2) pm, wR2=0.0693, 293 F2 values, 13 variables. A structural transition to the tetragonal Mo2B2Fe type occurs for the heavier rare earth elements. The structures of Ho2Ni2Sn (a=729.26(9), c=366.66(7) pm, wR2=0.0504, 250 F2 values, 12 variables), Er2Ni2Sn (a=727.2(2), c=364.3(1) pm, wR2=0.0397, 262 F2 values, 12 variables), and Tm2Ni2Sn (a=725.2(1), c=362.8(1) pm, wR2=0.0545, 258 F2 values, 12 variables) were refined from single-crystal diffractometer data. The switch in structure type is driven by the size of the rare earth element. The [Ni2Sn] substructures are composed of Ni2Sn2 squares and Ni4Sn2 hexagons in Pr2Ni2Sn, and of Ni3Sn2 pentagons in Er2Ni2Sn. The Ni4Sn2 hexagons and Ni3Sn2 pentagons exhibit Ni2 pairs with Ni-Ni distances of 247 pm in Pr2Ni2Sn, and of 250 pm in Er2Ni2Sn.

Synthesis, Characterization, and Theoretical Studies of cis-Dichloridobis(8-quinolinethiolato)tin(IV) and bis(8-Sulfanylquinolinium) Hexachloridostannate(IV) Derivatives

2020 ◽  
Vol 73 (12) ◽  
pp. 1128
Author(s):  
Rajesh Deka ◽  
Arup Sarkar ◽  
Harkesh B. Singh ◽  
Peter C. Junk ◽  
David R. Turner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
Dimethyl Sulfoxide ◽  
Molecular Structures ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Characterisation ◽  
Structure Properties

The structural characterisation of bis(8-sulfanylquinolinium) hexachloridostannate(iv) (2) is reported and the variable reaction behaviour of this compound in different solvents has been explored. In particular, attempted recrystallization of 2 from chloroform and dichloromethane affords two polymorphs of cis-dichloridobis(8-quinolinethiolato)tin(iv), 3m and 3t, respectively. Attempted recrystallization of 2 from methanol gives crystals of 8,8′-dithiodiquinolinium hexachloridostannate(iv) 4. When 2 is dissolved in dimethyl sulfoxide in the presence of air, it undergoes oxidation to afford diquinolinyl-8,8′-disulfide 5. The molecular structures of the isolated compounds 2–4 are unambiguously authenticated by single crystal X-ray diffraction studies. The electronic structure properties of all the isolated compounds 2–4 are thoroughly studied by DFT calculations.

scholarly journals Visible colorimetric fluoride and hydroxide sensing by asymmetric tris-urea receptors: combined experimental and theoretical studies

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39394-39407 ◽  
Author(s):  
Ruyu Wang ◽  
Xi Shu ◽  
Yu Fan ◽  
Shoujian Li ◽  
Yongdong Jin ◽  
...  
Keyword(s):  
Single Crystal ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Electron Withdrawing Group ◽  
Experimental And Theoretical Studies

A series of asymmetric tris-urea receptors with electron withdrawing group (EWG) or electron donating group (EDG), L1–L4, were synthesized and characterized by HRMS, NMR and single-crystal X-ray diffraction techniques.

Electron Microscopy of Shock Loaded Polycrystalline Beryllium

1974 ◽  
Vol 32 ◽  
pp. 506-507 ◽  
Author(s):  
J. M. Galbraith ◽  
L. E. Murr ◽  
A. L. Stevens
Keyword(s):  
Electron Microscopy ◽  
Wave Propagation ◽  
Structural Change ◽  
Single Crystal ◽  
Diffraction Pattern ◽  
Shock Loading ◽  
Slip Systems ◽  
Compression Tests ◽  
X Ray Diffraction ◽  
X Ray

Uniaxial compression tests and hydrostatic tests at pressures up to 27 kbars have been performed to determine operating slip systems in single crystal and polycrystal1ine beryllium. A recent study has been made of wave propagation in single crystal beryllium by shock loading to selectively activate various slip systems, and this has been followed by a study of wave propagation and spallation in textured, polycrystal1ine beryllium. An alteration in the X-ray diffraction pattern has been noted after shock loading, but this alteration has not yet been correlated with any structural change occurring during shock loading of polycrystal1ine beryllium.This study is being conducted in an effort to characterize the effects of shock loading on textured, polycrystal1ine beryllium. Samples were fabricated from a billet of Kawecki-Berylco hot pressed HP-10 beryllium.

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

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