scholarly journals New Pyrazole-Hydrazone Derivatives: X-ray Analysis, Molecular Structure Investigation via Density Functional Theory (DFT) and Their High In-Situ Catecholase Activity

2017 ◽  
Vol 18 (11) ◽  
pp. 2215 ◽  
Author(s):  
Khalid Karrouchi ◽  
El Yousfi ◽  
Nada Sebbar ◽  
Youssef Ramli ◽  
Jamal Taoufik ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Structure Investigation ◽  
Functional Theory ◽  
X Ray ◽  
Catecholase Activity ◽  
Molecular Structure Investigation

Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

2017 ◽  
Vol 29 (5) ◽  
pp. 2364-2373 ◽  
Author(s):  
Qing Zhang ◽  
Alexander B. Brady ◽  
Christopher J. Pelliccione ◽  
David C. Bock ◽  
Andrea M. Bruck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

scholarly journals Hydrosilyation of CO2 using a silatrane hydride: structural characterization of a silyl formate compound

2021 ◽  
Vol 99 (2) ◽  
pp. 259-267
Author(s):  
Serge Ruccolo ◽  
Erika Amemiya ◽  
Daniel G. Shlian ◽  
Gerard Parkin
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Oxygen Atom ◽  
Structural Characterization ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

The silatrane hydride compound, [N(CH2CH2O)3]SiH, reacts with CO2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH2CH2O)3]SiO2CH and [N(CH2CH2O)3]SiOCH3. The molecular structure of [N(CH2CH2O)3]SiO2CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. Density functional theory calculations indicate that the atrane motif of [N(CH2CH2O)3]SiO2CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

scholarly journals A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan

IUCrJ ◽  
2016 ◽  
Vol 3 (3) ◽  
pp. 192-199 ◽  
Author(s):  
Helen E. Maynard-Casely ◽  
Robert Hodyss ◽  
Morgan L. Cable ◽  
Tuan Hoang Vu ◽  
Martin Rahm
Keyword(s):  
Density Functional Theory ◽  
Powder Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Crystal Forms ◽  
X Ray ◽  
Cryogenic Conditions ◽  
Pure Benzene

Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formedin situat cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C—H...π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group R\bar 3 witha= 15.977 (1) Å andc= 5.581 (1) Å at 90 K, with a density of 1.067 g cm−3. The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material.

Electrochemically Induced Phase Evolution of Lithium Vanadium Oxide: Complementary Insights Gained viaEx-Situ,In-Situ, andOperandoExperiments and Density Functional Theory

MRS Advances ◽  
2018 ◽  
Vol 3 (22) ◽  
pp. 1255-1260 ◽  
Author(s):  
Jiefu Yin ◽  
Wenzao Li ◽  
Mikaela Dunkin ◽  
Esther S. Takeuchi ◽  
Kenneth J. Takeuchi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Phase Evolution ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Α Phase ◽  
Lithium Vanadium Oxide

ABSTRACTUnderstanding the structural evolution of electrode material during electrochemical activity is important to elucidate the mechanism of (de)lithiation, and improve the electrochemical function based on the material properties. In this study, lithium vanadium oxide (LVO, LiV3O8) was investigated using ex-situ, in-situ, and operando experiments. Via a combination of in-situ X-ray diffraction (XRD) and density functional theory results, a reversible structural evolution during lithiation was revealed: from Li poor α phase (LiV3O8) to Li rich α phase (Li2.5V3O8) and finally β phase (Li4V3O8). In-situ and operando energy dispersive X-ray diffraction (EDXRD) provided tomographic information to visualize the spatial location of the phase evolution within the LVO electrode while inside a sealed lithium ion battery.

scholarly journals Synthesis, physical properties, and chemistry of donor–acceptor-substituted pentacenes

2017 ◽  
Vol 95 (3) ◽  
pp. 303-314 ◽  
Author(s):  
Dan Lehnherr ◽  
Matthias Adam ◽  
Adrian H. Murray ◽  
Robert McDonald ◽  
Frank Hampel ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cycloaddition Reaction ◽  
Chemical Properties ◽  
Functional Theory ◽  
X Ray ◽  
Donor Acceptor ◽  
Insight Into ◽  
And Chemical Properties

Pentacenes bearing electron-donating and (or) -withdrawing groups, namely methoxy-, dialkylamino-, and nitroaryl moieties, are synthesized to afford polarized pentacenes. The optical, electrochemical, and chemical properties of these derivatives are explored. The cycloaddition reaction of selected derivatives with tetracyanoethylene (TCNE) is explored, and the experimental results are rationalized on the basis calculations using density functional theory (DFT). X-ray crystallographic data provides insight into the molecular structure and intermolecular interactions present in the solid state.

scholarly journals Molecular structure investigation by ab initio, DFT and X-ray diffraction of thiazole-derived compound

2014 ◽  
Vol 70 (a1) ◽  
pp. C1234-C1234
Author(s):  
Manel Boulakoud ◽  
Abdelkader Chouaih ◽  
Fodil Hamzaoui
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Intermolecular Hydrogen Bond ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cell Parameters

We report here the synthesis of Z-3-(2-Ethoxyphenyl)-2-(2-Ethoxyphenyl)-1,3-Thiazolidin-4-one compound. The crystal structure has been determined by X-ray diffraction. The compound crystallizes in the monoclinic system with space group P21/n and cell parameters: a = 9.4094(10), b = 9.3066(10), c = 20.960(2) Å, β=99.0375(10)0, V = 1812.7(3)Å3 and Z = 4. The structure has been refined to a final R = 0.05 for 2083 observed reflections. The refined structure was found to be significantly non planar. The molecule exhibits intermolecular hydrogen bond of type C–H...O, C–H...N and C–H...S. Ab initio calculations were also performed at Hartree–Fock and density functional theory levels. The full HF and DFT geometry optimization was carried out using 6-31G(d,p) basis set. The observed molecular structure is compared with that calculated by both HF and density functional theory methods. The optimized geometry of the title compound was found to be consistent structure determined by X-ray diffraction.

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