scholarly journals Experimental and theoretical charge density distribution in Pigment Yellow 101

2015 ◽  
Vol 17 (6) ◽  
pp. 4677-4686 ◽  
Author(s):  
Jonathan J. Du ◽  
Linda Váradi ◽  
Jinlong Tan ◽  
Yiliang Zhao ◽  
Paul W. Groundwater ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Distribution ◽  
Charge Density ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
X Ray ◽  
Multipole Refinement

The charge density distribution in 2,2′-dihydroxy-1,1′-naphthalazine (Pigment Yellow 101; P.Y.101) has been determined using high-resolution X-ray diffraction and multipole refinement, along with density functional theory calculations.

Charge density distribution in aminomethylphosphonic acid

2010 ◽  
Vol 66 (5) ◽  
pp. 559-567 ◽  
Author(s):  
Rafał Janicki ◽  
Przemysław Starynowicz
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
X Ray ◽  
Topological Features ◽  
Aminomethylphosphonic Acid ◽  
Experimental Charge Density

The experimental charge density distribution in aminomethylphosphonic acid has been determined from X-ray diffraction and its topological features have been analyzed. The results have shown that the P—O bonds are highly polarized, moreover the P—OH bond is weaker than the bonds to unprotonated O atoms. These facts have been confirmed by theoretical density functional theory (DFT) calculations, which have shown that the single, strongly polarized bonds within the phosphonate group are modified by hyperconjugation effects.

A high-pressure study of HfC and nano-crystalline TiC by X-ray diffraction and density functional theory calculations

2020 ◽  
Vol 34 (34) ◽  
pp. 2050393
Author(s):  
Lun Xiong ◽  
Bin Li ◽  
Bi Liang ◽  
Jinxia Zhu ◽  
Hong Yi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Bulk Modulus ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Nano Crystalline

The equation of state (EOS) of HfC and nanosized TiC at high pressure has been studied by means of synchrotron radiation X-ray diffraction (XRD) in a diamond anvil cell (DAC) at ambient temperature, and density functional theory (DFT) calculations. XRD analysis showed that the cubic structure of HfC and nanosized TiC maintained to the maximum pressures. The XRD data yield a bulk modulus [Formula: see text] GPa with [Formula: see text] of HfC. In addition, the bulk modulus of nanosized TiC derived from XRD data is [Formula: see text] GPa with [Formula: see text].

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 Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

2017 ◽  
Vol 19 (2) ◽  
pp. 1551-1559 ◽  
Author(s):  
Marco Taddei ◽  
Davide Tiana ◽  
Nicola Casati ◽  
Jeroen A. van Bokhoven ◽  
Berend Smit ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Structure Property Relationships

Structure–property relationships in mixed-linker UiO-66 were disclosed using high-resolution powder X-ray diffraction and density functional theory calculations.

Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)

2021 ◽  
Author(s):  
Daniel Diaz-Anichtchenko ◽  
Robin Turnbull ◽  
Enrico Bandiello ◽  
Simone Anzellini ◽  
Srungarpu N. Achary ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Density ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Chemical Decomposition ◽  
X Ray ◽  
Pressure Stability

The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory...

scholarly journals Structural and Photophysical Properties of 2,1,3-Benzothiadiazole-Based Phosph(III)azane and Its Complexes

Molecules ◽  
2020 ◽  
Vol 25 (10) ◽  
pp. 2428 ◽  
Author(s):  
Radmir Khisamov ◽  
Taisiya Sukhikh ◽  
Denis Bashirov ◽  
Alexey Ryadun ◽  
Sergey Konchenko
Keyword(s):  
Density Functional Theory ◽  
Diffraction Analysis ◽  
Coordination Compounds ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Internal Cavities

Here we describe the synthesis of a novel N,N’-bis(2,1,3-benzothiadiazol-4-yl)-1-phenylphosphanediamine (H2L) and its zinc (II) and copper (I) coordination compounds [Zn2L2]·nC7H8 (1·nC7H8), [Zn2(H2L)2Cl4]·nC7H8 (2·nC7H8), and [Cu(H2L)Cl]n·nTHF (3·THF). According to single crystal X-ray diffraction analysis, H2L ligand and its deprotonated species exhibit different coordination modes. An interesting isomerism is observed for the complexes [Zn2(H2L)2Cl4] (2a and 2b) that differ by the arrangement of H2L. Both complexes possess internal cavities capable of incorporating toluene molecules. Upon toluene release, the geometry of 2b changes substantially, while that of 2a changes slightly. Due to the diverse structures, the compounds 1–3 reveal different photophysical properties. These results are discussed based on previously reported studies and DFT (density functional theory) calculations.

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