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.

scholarly journals A SF5 Derivative of Triphenylphosphine as an Electron-Poor Ligand Precursor for Rh and Ir Complexes

Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3977
Author(s):  
Maria Talavera ◽  
Silke Hinze ◽  
Thomas Braun ◽  
Reik Laubenstein ◽  
Roy Herrmann
Keyword(s):  
Dft Calculations ◽  
Cone Angle ◽  
Molecular Structures ◽  
Theoretical Studies ◽  
Rhodium Complexes ◽  
Coupling Constant ◽  
X Ray Diffraction ◽  
X Ray ◽  
Experimental And Theoretical Studies

The synthesis of the triarylphosphine, P(p-C6H4SF5)3 containing a SF5 group, has been achieved. The experimental and theoretical studies showed that P(p-C6H4SF5)3 is a weaker σ-donor when compared with other substituted triarylphosphines, which is consistent with the electron-withdrawing effect of the SF5 moiety. The studies also revealed a moderate air stability of the phosphine. The σ-donor capabilities of P(p-C6H4SF5)3 were estimated from the phosphorus-selenium coupling constant in SeP(p-C6H4SF5)3 and by DFT calculations. The behavior of P(p-C6H4SF5)3 as ligand has been investigated by the synthesis of the iridium and rhodium complexes [MCl(COD){P(p-C6H4SF5)3}], [MCl(CO)2{P(p-C6H4SF5)3}2] (M = Ir, Rh), or [Rh(µ-Cl)(COE){P(p-C6H4SF5)3}]2, and the molecular structures of [IrCl(COD){P(p-C6H4SF5)3}] and [Rh(µ-Cl)(COE){P(p-C6H4SF5)3}]2 were determined by single X-ray diffraction. The structures revealed a slightly larger cone angle for P(p-C6H4SF5)3 when compared to other para-substituted triarylphosphines.

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.

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.

Experimental and Theoretical Studies of Charge Density Distribution in E-Tetraethyl-1,4-diammoniumbut-2-ene.2PF6

1997 ◽  
Vol 53 (1) ◽  
pp. 181-187 ◽  
Author(s):  
K. L. McCormack ◽  
P. R. Mallinson ◽  
B. C. Webster ◽  
D. S. Yufit ◽  
L. A. Slater ◽  
...  
Keyword(s):  
Molecular Orbital Calculation ◽  
Electronic Charge ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
X Ray ◽  
Electronic Charge Distribution ◽  
High Level ◽  
Experimental And Theoretical Studies ◽  
Resolution Single

The [PF6]− salt of E-tetraethyl-l,4-diaminobut-2-ene has been synthesized and the crystal structure determined. The experimental electronic charge distribution has been obtained by fitting a multipole model to low-temperature, high-resolution, single-crystal X-ray diffraction data. A high-level ab initio molecular orbital calculation has also been performed for the cation, which is used as an antifungal agent. Both experimental and theoretical Laplacian distributions display maxima only at the bond critical points. This correlates with a calculated electrostatic potential which is positive at all points.

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.

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 Experimental and Theoretical Studies on the Structure and Photoluminescent Properties of New Mononuclear and Homodinuclear Europium(III)β-Diketonate Complexes

2015 ◽  
Vol 2015 ◽  
pp. 1-11 ◽  
Author(s):  
João P. Martins ◽  
Pablo Martín-Ramos ◽  
Pedro Chamorro-Posada ◽  
Pedro S. Pereira Silva ◽  
Jesús Martín-Gil ◽  
...  
Keyword(s):  
State Energy ◽  
Luminescent Properties ◽  
Molecular Devices ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
Excited State Energy ◽  
X Ray ◽  
Promising Tool ◽  
Experimental And Theoretical Studies ◽  
Ground State Geometry

Two novel europium(III) complexes, a monomer and a homodimer, with 1-(4-chlorophenyl)-4,4,4-trifluoro-1,3-butanedione (Hcbtfa) and 5-chloro-1,10-phenanthroline (cphen) ligands, formulated as [Eu(cbtfa)3(cphen)] and [Eu2(cbtfa)4(cphen)2(CH3O)2], have been synthesized. Their structures have been elucidated by X-ray diffraction and their absorption and emission properties have been studied in the solid state. The experimental data has then been used to test the recently released LUMPAC software, a promising tool which can facilitate the design of more efficient lanthanide light-conversion molecular devices by combining ground state geometry, excited state energy, and luminescent properties calculations.

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.

Sign in / Sign up

Export Citation Format

Share Document