scholarly journals Structural investigations into a new polymorph of F4TCNQ: towards enhanced semiconductor properties

2021 ◽  
Vol 77 (7) ◽  
Author(s):  
Natalie T. Johnson ◽  
Michael R. Probert ◽  
Paul G. Waddell
Keyword(s):  
Charge Transfer ◽  
Layered Structure ◽  
Hirshfeld Surface ◽  
Pairwise Interaction ◽  
Interaction Energies ◽  
X Ray Diffraction ◽  
Structural Investigations ◽  
X Ray ◽  
Existing Data ◽  
Semiconductor Properties

During the course of research into the structure of 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), C12F4N4, an important compound in charge-transfer and organic semiconductor research, a previously unreported polymorph of F4TCNQ was grown concomitantly with the known polymorph from a saturated solution of dichloromethane. The structure was elucidated using single-crystal X-ray diffraction and it was found that the new polymorph packs with molecules in parallel layers, in a similar manner to the layered structure of F2TCNQ. The structure was analysed using Hirshfeld surface analysis, fingerprint plots and pairwise interaction energies, and compared to existing data. The structure of a toluene solvate of F4TCNQ is also reported.

Strukturuntersuchungen an Diaryldichalkogeniden: Die Molekülstrukturen von [2,4,6-(CF3)3C6H2S]2,[2,4,6-Me3C6H2Te]2 und [2-Me2N-4,6-(CF3)2C6H2Te]2 / Structural Investigations of Diaryl Dichalcogenides: The Molecular Structures of [2,4,6-(CF3)3C6H2S]2, [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2

1992 ◽  
Vol 47 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Anja Edelmann ◽  
Sally Brooker ◽  
Norbert Bertel ◽  
Mathias Noltemeyer ◽  
Herbert W. Roesky ◽  
...  
Keyword(s):  
Molecular Structures ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Structural Investigations ◽  
Space Group ◽  
X Ray

Abstract The Molecular Structures of [2,4,6-(CF3)3C6H2S]2 (1) [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2 (3) have been determined by X-ray diffraction. Crystal data: 1: orthorhombic, space group P212121, Z = 4, a = 822.3(2), b = 1029.2(2), c = 2526.6(5) pm (2343 observed independent reflexions, R = 0.042); 2: orthorhombic, space group Iba 2, Z = 8, a = 1546.5(2), b = 1578.4(2), c = 1483.9(1) pm (2051 observed independent reflexions, R = 0.030); 3: monoclinic, space group P 21/c, Z = 4, a = 1118.7(1), b = 1536.5(2), c = 1492.6(2) pm, β = 98.97(1)° (3033 observed independent reflexions, R = 0.025).

Homeotropic alignment through charge-transfer-induced columnar mesophase formation in an unsymmetrically substituted triphenylene derivative

2010 ◽  
Vol 82 (11) ◽  
pp. 1993-2003 ◽  
Author(s):  
Juanjuan Li ◽  
Zhiqun He ◽  
Huan Zhao ◽  
Hemant Gopee ◽  
Xiangfei Kong ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Complex ◽  
X Ray Diffraction ◽  
Hexagonal Symmetry ◽  
X Ray ◽  
Mesophase Formation ◽  
Homeotropic Orientation ◽  
Donor Acceptor ◽  
Homeotropic Alignment ◽  
Spectroscopy Optical

An unsymmetrically substituted triphenylene, with two adjacent chloroethoxyethyl lateral flexible chains, was synthesized and characterized. Although this compound showed no mesomorphic behavior, it formed a donor–acceptor charge-transfer complex with 2,4,7-trinitrofluorenone (TNF). The resulting 1:1 complex has been investigated using UV–vis and IR spectroscopy, optical microscopy, thermal analysis, and X-ray diffraction. A columnar mesophase with hexagonal symmetry was found. More interestingly, this charge-transfer complex can be easily aligned on a glass surface in a homeotropic orientation, which is stable at room temperature (RT) and over a wide temperature range.

TEM and X-Ray Examinations of Intermetallic Phases and Carbides Precipitation in an Fe-Ni Superalloy during Prolonged Ageing

2013 ◽  
Vol 212 ◽  
pp. 15-20
Author(s):  
Kazimierz J. Ducki ◽  
Jacek Mendala ◽  
Lilianna Wojtynek
Keyword(s):  
Heat Treatment ◽  
Solution Heat Treatment ◽  
Intermetallic Phase ◽  
Intermetallic Phases ◽  
Precipitation Process ◽  
Secondary Phases ◽  
X Ray Diffraction ◽  
Solid Samples ◽  
Structural Investigations ◽  
X Ray

The influence of prolonged ageing on the precipitation process of the secondary phases in an Fe-Ni superalloy of A-286 type has been studied. The samples were subjected to a solution heat treatment at 980°C for 2 h and water quenched, and then aged at temperatures of 715, 750 and 780°C at holding times from 0.5 to 500 h. Structural investigations were conducted using TEM and X-ray diffraction methods. The X-ray phase analyses performed on the isolates were obtained by anodic dissolution of the solid samples. After solution heat treatment the alloy has the structure of twinned austenite with a small amount of undissolved precipitates, such as carbide TiC, carbonitride TiC0.3N0.7, nitride TiN0.3, carbosulfide Ti4C2S2, Laves phase Ni2Si, and boride MoB. The application of ageing causes precipitation processes of γ-Ni3(Al,Ti), G (Ni16Ti6Si7), η (Ni3Ti), β (NiTi) and σ (Cr0.46Mo0.40Si0.14) intermetallic phases, as well as the carbide M23C6. It was found that the main phase precipitating during alloy ageing was the γ intermetallic phase.

New solvates and a salt of the anti-HIV compound etravirine

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Marieta Muresan-Pop ◽  
Sergiu Macavei ◽  
Alexandru Turza ◽  
Gheorghe Borodi
Keyword(s):  
Thermal Analysis ◽  
Ir Spectroscopy ◽  
Force Field ◽  
Single Crystal ◽  
Total Energy ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lattice Energies ◽  
Anti Hiv

Four new solvates of the anti-HIV compound etravirine [systematic name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile, C20H15BrN6O] with dimethyl sulfoxide (C2H6OS, two distinct monosolvates), 1,4-dioxane (C4H8O2, the 0.75-solvate) and N,N-dimethylacetamide (C4H9NO, the monosolvate), which exhibit conversion to the same anhydrous etravirine phase upon desolvation, and a stable etravirinium oxalate salt {6-amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate, C20H16BrN6O+·0.5C2O4 2−} were obtained. The crystal structures were solved by single-crystal X-ray diffraction and analyzed by powder X-ray diffraction, and the intermolecular interactions were explored by Hirshfeld surface analysis. Lattice energies were evaluated using the atom–atom force field Coulomb–London–Pauli (AA CLP) approximation, which distributes the total energy as four separate contributions: Coulombic, polarization, dispersion and repulsion. The formation of the solvates and the oxalate salt was further characterized by thermal analysis and IR spectroscopy.

scholarly journals COMPOSITION, STRUCTURE AND TEXTURAL CHARACTERISTICS OF DOMESTIC ACID ACTIVATED BENTONITE

2014 ◽  
Vol 5 (1) ◽  
Author(s):  
Zоrаn Pеtrоvić ◽  
Pеrо Dugić ◽  
Vојislаv Аlеksić ◽  
Sаbinа Bеgić ◽  
Vlаdаn Мićić ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Low Temperature ◽  
Layered Structure ◽  
Nitrogen Adsorption ◽  
X Ray Diffraction ◽  
Textural Characteristics ◽  
X Ray ◽  
Before And After ◽  
Activated Bentonite ◽  
Composition Structure

Bentonites are aluminosilicate minerals which, due to their porosity, layered structure and composition have a wide application. Structural and textural characteristics of bentonite may be improved by different modification procedures. The aim of this study was to investigate compositional, structural and textural characteristics of domestic bentonite in place Gerzovo, before and after the activation with sulfuric acid. These characteristics were investigated by analytical methods, X-ray diffraction (XRD) and the method of low-temperature nitrogen adsorption (BET). Characteristics of acid-activated bentonite were compared with the characteristics of commercial active clay. The obtained results showed that the activation of bentonite with sulfuric acid leads to a significant improvement in structural and textural characteristics. Using these results it can be assumed that this bentonite will have good adsorption characteristics and can serve as an alternative in comparison with imported commercial aluminosilicate-based adsorbents.

Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marissa K. Melvin ◽  
Brian W. Skelton ◽  
Paul K. Eggers ◽  
Colin L. Raston
Keyword(s):  
Transition Metal ◽  
Surface Analysis ◽  
Coordination Complexes ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Metal Coordination ◽  
Metal Carboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

scholarly journals Quasi-Isostructural Co(II) and Ni(II) Complexes with Mefenamato Ligand: Synthesis, Characterization, and Biological Activity

Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 3099 ◽  
Author(s):  
Michał Gacki ◽  
Karolina Kafarska ◽  
Anna Pietrzak ◽  
Izabela Korona-Głowniak ◽  
Wojciech M. Wolf
Keyword(s):  
Absorption Spectrometry ◽  
Hirshfeld Surface ◽  
Polymeric Chain ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Gram Positive Bacteria ◽  
Flame Atomic Absorption ◽  
Intermolecular Contacts ◽  
Antioxidant And Antimicrobial Activity

Three metal complexes of mefenamato ligand 1 were synthesized: [Co2(mef)4(EtOH)2(H2O)4]: 2; [Co(mef)2(MeOH)4]∙2MeOH: 3; and [Ni(mef)2(MeOH)4]∙2MeOH: 4. Their compositions and properties were investigated by elemental analysis (EA), flame atomic absorption spectrometry (FAAS), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). Crystal structures were determined by the single crystal X-ray diffraction technique. Additionally, their antioxidant and antimicrobial activity were established, thus proving good/moderate bioactivity against Gram-positive bacteria and yeasts. In the crystal structure of 2, an apical water molecule is shared between two adjacent cobalt(II) ions, resulting in the formation of a polymeric chain extending along the [100] direction. Meanwhile, structures 3 and 4 have strong intermolecular hydrogen bonds with diverse topologies that yield unique quasi-isostructural arrangements. The packing topology is reflected by the Hirshfeld surface analysis of intermolecular contacts.

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