Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Borys Ośmiałowski ◽  
Błażej Dziuk ◽  
Krzysztof Ejsmont ◽  
Lilianna Chęcińska ◽  
Liliana Dobrzańska
Keyword(s):  
Charge Transfer ◽  
Structural Features ◽  
X Ray Diffraction ◽  
Dimethylamino Group ◽  
X Ray ◽  
Transfer Path ◽  
Donor Acceptor ◽  
Related Donor ◽  
System Extension ◽  
Bearing Rings

A comparative structural study of two related donor–acceptor pyridine-based BF2 complexes, namely, 3-(dimethylamino)-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C8H10BF2N3O (1), and 3-{(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C18H18BF2N3O (2), containing a dimethylamino group and either the shortest (in 1) or the longest (in 2) charge-transfer path known until now in this family of compounds, is presented. Single-crystal X-ray diffraction analysis supported by computational investigations shed more light on these systems, indicating, among other aspects, the predominance of C—H...F contacts in 1, the formation of antiparallel dimers held together by π–π interactions in both compounds, and the involvement of fused BF2-bearing rings in the charge-transfer process.

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.

A quinoxaline-fused tetrathiafulvalene derivative and its semiconducting charge-transfer salt: synthesis, crystal structures and physical properties

2014 ◽  
Vol 38 (5) ◽  
pp. 2052-2057 ◽  
Author(s):  
Yan Geng ◽  
Christoph Fiolka ◽  
Karl Krämer ◽  
Jürg Hauser ◽  
Vladimir Laukhin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Charge Transfer ◽  
Physical Properties ◽  
Single Crystal ◽  
Crystal Structures ◽  
Single Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Donor Acceptor ◽  
Tetrathiafulvalene Derivative

A quinoxaline-fused tetrathiafulvalene (TTF) derivative 1 has been synthesized to form a compact and planar π-conjugated donor–acceptor (D–π–A) ensemble, and its single crystal structure has been determined by X-ray diffraction.

Mechanical and Structural Properties of Superhard TiAlSiN Coatings Deposited by Arc Ion Plating of Cylindrical Cathode

2014 ◽  
Vol 783-786 ◽  
pp. 1426-1431
Author(s):  
Wang Ryeol Kim ◽  
Min Chul Kwon ◽  
Jung Hoon Lee ◽  
Uoo Chang Jung ◽  
Won Sub Chung
Keyword(s):  
Structural Properties ◽  
Nitrogen Pressure ◽  
Structural Features ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ion Plating ◽  
Arc Current ◽  
Cathode Arc ◽  
Cathodic Arc ◽  
Tialsin Coating

TiAlSiN coatings were deposited on WC-Co metal by using a cathodic arc ion deposition method of cylindrical cathode. We used Ti / Al (50 / 50 at.%) arc target and silicon sputter target. The influence of the nitrogen pressure, TiAl cathode arc current, bias voltage, and deposition temperature on the mechanical and the structural properties of the films were investigated. The structural features of the films were investigation in detail using X-ray diffraction. And coatings were characterized by means of FE-SEM, nanoindentation, Scratch tester, Tribology tester, XRD and XPS. The hardness of the film reached 43 GPa at the cathode arc current of 230 A and decreased with a further increase of the arc current. And the adhesion of the film reached 34 N. The results showed that the TiAlSiN coating exhibited an excellent mechanical properties which application for tools and molds.

Synthese und Kristallstrukturen einiger Tetramethylstibonium-Hydrogendicarboxylate / Synthesis and Crystal Structures of Some Tetramethylstibonium Hydrogendicarboxylates

1982 ◽  
Vol 37 (11) ◽  
pp. 1393-1401 ◽  
Author(s):  
Beatrix Milewski-Mahrla ◽  
Hubert Schmidbaur
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Spectroscopic Data ◽  
Molar Ratio ◽  
Ionic Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Carboxylate Oxygen ◽  
Donor Acceptor ◽  
New Compounds

Reactions of pentamethylantimony (CH3)5Sb with carboxylic acids in the molar ratio 1:2 afford one equivalent of methane and essentially quantitative yields of crystalline tetramothylstibonium hydrogendicarboxylates. Six new compounds of this series have been synthesized using benzoic, o-phthalic, salicylic, 4-ethoxy-salicylic, oxalic, and malic acid, and characterized by analytical and spectroscopic data. An ionic structure with strong hydrogen bonds in the anionic components is proposed.The crystal structures of the hydrogen-dibenzoato (1), hydrogen-ortho-plithalato (2) and 4-ethoxy-hydrogen-salicylate (3) were determined by single crystal X-ray diffraction. The compounds can be described as having ionic lattices with some donor-acceptor inter­actions between the stibonium centers and the carboxylate oxygen atoms. The anions are characterized by strong hydrogen bonds O...H...O. Thus, the (CH3)4Sb-tetrahedron in 1 is distorted by two benzoate oxygon atoms (at 304(2) and 340(2) pin). The cation in 2 is largely undistorted and the anion has a hydrogenphthalate hydrogen bond of d(O...H...O) = 232 pm. The cation-anion contact in 3 is as short as d(Sb-O) = 289 pm rendering the Sb atom pentacoordinate.

Inosose-Flüssigkristalle / Inosose Liquid Crystals

1990 ◽  
Vol 45 (7) ◽  
pp. 1084-1090 ◽  
Author(s):  
Klaus Praefcke ◽  
Bernd Kohne ◽  
Andreas Eckert ◽  
Joachim Hempel
Keyword(s):  
Differential Scanning Calorimetry ◽  
Liquid Crystal ◽  
High Temperature ◽  
Liquid Crystalline ◽  
Structural Features ◽  
Lyotropic Liquid Crystal ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Alkyl Chains

Six S,S-dialkyl acetals 2a-f of inosose (1), tripodal in structure, have been synthesized, characterized and investigated by optical microscopy and differential scanning calorimetry (d.s.c.). The four S,S-acetals 2c-f with sufficiently long alkyl chains are thermotropic liquid crystalline; 2 e and 2 f are even dithermomesomorphic. Each of these four inosose derivatives 2c-f exhibits monotropically a most likely cubic mesophase (MI); in addition 2e and 2f show enantiotropically a hexagonal mesophase (Hx) with a non-covalent, supramolecular H-bridge architecture. Whereas the nature of the optically isotropic mesophase MI needs further clarification the stable high temperature mesophase Hx of 2 e and 2 f has been established by a miscibility test using a sugar S,S-dialkyl acetal also tripodal in structure and with a Hx phase proved by X-ray diffraction, but in contrast to 2 with an acyclic hydrophilic part. Similarities of structural features between the Hx-phases of 2e and 2f as well as of other thermotropic and lyotropic liquid crystal systems are discussed briefly.

scholarly journals Mechanochemical Synthesis of Fluorapatite-Zinc Oxide (FAp-ZnO) Composite Nanopowders

ISRN Ceramics ◽  
2012 ◽  
Vol 2012 ◽  
pp. 1-9 ◽  
Author(s):  
Bahman Nasiri-Tabrizi ◽  
Abbas Fahami
Keyword(s):  
Zinc Oxide ◽  
Average Crystallite Size ◽  
Structural Features ◽  
Morphological Features ◽  
X Ray Diffraction ◽  
Composite Powders ◽  
Remarkable Change ◽  
X Ray ◽  
Process Characterization ◽  
Ft Ir

Fluorapatite-zinc oxide (FAp-ZnO) composite nanopowders were successfully prepared via mechanochemical process. Characterization of the products was carried out by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR) analysis, energy dispersive X-ray spectroscopy (EDX), and field-emission scanning electron microscopy (FE-SEM) techniques. Results revealed that in the absence of ZnO which produced by hydrothermal method, the single-phase FAp had high-crystalline structure with appropriate morphological features. Furthermore, after 5 h of milling in the presence of 5 wt.% ZnO, FAp-5 wt.% ZnO, composite nanopowders with no impurity phase was obtained. Structural studies illustrated that the milling up to 5 h was not accompanied by a remarkable change in the structural features. Moreover, the gained composite powders presented an average crystallite size of about 40 nm for FAp. The FE-SEM observations indicated that the experimental outcome had a cluster-like structure which consisted of several small particles. Finally, results propose a new approach to prepare commercial amounts of novel FAp-based composite nanopowders with high quality and suitable structural and morphological features.

scholarly journals Structural characterization of the N-terminal part of the MERS-CoV nucleocapsid by X-ray diffraction and small-angle X-ray scattering

2016 ◽  
Vol 72 (2) ◽  
pp. 192-202 ◽  
Author(s):  
Nicolas Papageorgiou ◽  
Julie Lichière ◽  
Amal Baklouti ◽  
François Ferron ◽  
Marion Sévajol ◽  
...  
Keyword(s):  
Structural Model ◽  
Structural Features ◽  
Terminal Region ◽  
X Ray Diffraction ◽  
Terminal Part ◽  
Multifunctional Protein ◽  
X Ray ◽  
N Protein ◽  
Intrinsically Disordered ◽  
X Ray Scattering

The N protein of coronaviruses is a multifunctional protein that is organized into several domains. The N-terminal part is composed of an intrinsically disordered region (IDR) followed by a structured domain called the N-terminal domain (NTD). In this study, the structure determination of the N-terminal region of the MERS-CoV N proteinviaX-ray diffraction measurements is reported at a resolution of 2.4 Å. Since the first 30 amino acids were not resolved by X-ray diffraction, the structural study was completed by a SAXS experiment to propose a structural model including the IDR. This model presents the N-terminal region of the MERS-CoV as a monomer that displays structural features in common with other coronavirus NTDs.

Core-Shell SiO2/Ag Composite Spheres Prepared by Electrical Exploding Wire Plasma Technique: Synthesis and Characterization

2021 ◽  
Vol 19 (10) ◽  
pp. 82-88
Author(s):  
Duaa A. Uamran ◽  
Qasim Hassan Ubaid ◽  
Hammad R. Humud
Keyword(s):  
Laser Pulse ◽  
Laser Pulses ◽  
Structural Features ◽  
Optical Absorption Spectroscopy ◽  
Core Shell ◽  
X Ray Diffraction ◽  
Shell Nanoparticles ◽  
X Ray ◽  
Photocatalytic Activities ◽  
Core Shell Nanoparticles

Core-shell nanoparticles (SiO2/Ag) were manufactured by using a two-step process: Electric detonation of Ag. Wire in colloidal solution particles then by using laser pulses, nanoparticles are released. The structural features of these nanoparticles were checked by using X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDX). The (XRD) study showed the progressive coverage of SiO2/Ag by nanoparticles according to the energies of the laser pulse. Measurements of morphology and EDX confirmed the Core/shell structure with particle size at the nano level. It confirmed that preliminary analysis consists of a SiO2 core and an Ag shell from FESEM. The surface of the microscopic balls (SiO2) has been covered completely and homogeneously with Ag nanoparticles, Moreover, Ultraviolet-Visible, and by optical absorption spectroscopy, the Nanoparticles with core crust SiO2/Ag showed excellent photocatalytic activities at various concentrations and laser pulse energy.

New Intermetallic Compounds RE4Co2Mg3 (RE = Pr, Gd, Tb, Dy) – Syntheses, Structure, and Chemical Bonding

2007 ◽  
Vol 62 (2) ◽  
pp. 162-168 ◽  
Author(s):  
Selcan Tuncel ◽  
Ute Ch. Rodewald ◽  
Samir F. Matar ◽  
Bernard Chevalier ◽  
Rainer Pöttgena
Keyword(s):  
Single Crystal ◽  
Intermetallic Compounds ◽  
Chemical Bonding ◽  
Structural Features ◽  
Induction Melting ◽  
Geometrical Constraint ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bonding Analysis ◽  
Magnesium Compounds

The magnesium compounds RE4Co2Mg3 (RE = Pr, Gd, Tb, Dy) were prepared by induction melting of the elements in sealed tantalum tubes. The samples were studied by powder X-ray diffraction. The structures of the gadolinium and of the terbium compound were refined from single crystal diffractometer data: Nd4Co2Mg3-type, P2/m, Z = 1, a = 754.0(4), b = 374.1(1), c = 822.5(3) pm, β = 109.65(4)°, wR2 = 0.0649, 730 F2 values for Gd4Co2Mg3 and a = 750.4(2), b = 372.86(6), c = 819.5(2) pm, β = 109.48(3)°, wR2 = 0.0398, 888 F2 values for Tb4Co2Mg3 with 30 variables each. The RE4Co2Mg3 structures are 3 : 1 intergrowth variants of distorted CsCl and AlB2 related slabs of compositions REMg and RECo2. Characteristic structural features (exemplary for Tb4Co2Mg3) are relatively short Tb-Co (271 pm), Co-Co (232 pm) and Mg-Mg (314 pm) distances. The latter are a geometrical constraint of the distortion of the REMg and RECo2 slabs. Chemical bonding analysis (ELF and ECOV data) for Gd4Co2Mg3 reveals strong Gd-Co bonding followed by Mg-Co, while the Mg-Mg interactions can be considered as weak. The Co-Co contacts are only weakly bonding. The bonding and antibonding states are almost filled.

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