An insight into Csp–H⋯π hydrogen bonds and stability of complexes formed by acetylene and its substituted derivatives with benzene and borazine

RSC Advances ◽  
2016 ◽  
Vol 6 (108) ◽  
pp. 106662-106670 ◽  
Author(s):  
Pham Ngoc Khanh ◽  
Vu Thi Ngan ◽  
Nguyen Thi Hong Man ◽  
Nguyen Thi Ai Nhung ◽  
Asit K. Chandra ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Π Interactions ◽  
Stability Of Complexes ◽  
Insight Into

Theoretical calculations at the MP2/aug-cc-pVDZ level are used to investigate the Csp–H⋯π interactions of C2HX (X = H, F, Cl, Br, CH3, NH2) with C6H6 and B3N3H6 molecules.

scholarly journals N-(3-Chloro-4-ethoxy-1-methyl-1H-indazol-5-yl)-4-methoxybenzenesulfonamide

2014 ◽  
Vol 70 (6) ◽  
pp. o679-o679 ◽  
Author(s):  
Hakima Chicha ◽  
El Mostapha Rakib ◽  
Abdellah Hannioui ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Ethoxy Group ◽  
Π Interactions ◽  
Compound C ◽  
The Mean

The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113 Å) and forms dihedral angles of 32.22 (8) and 57.5 (3)° with the benzene ring and the mean plane through the 4-ethoxy group, respectively. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds into inversion dimers, which are further linked by π–π interactions between the diazole rings [intercentroid distance = 3.4946 (11) Å], forming chains parallel to [101].

scholarly journals Nonreciprocal charge transport up to room temperature in bulk Rashba semiconductor α-GeTe

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yan Li ◽  
Yang Li ◽  
Peng Li ◽  
Bin Fang ◽  
Xu Yang ◽  
...  
Keyword(s):  
Charge Transport ◽  
Room Temperature ◽  
Theoretical Calculations ◽  
Ferromagnetic Layer ◽  
Spin Splitting ◽  
New Paradigm ◽  
Rashba Spin ◽  
Rashba Spin Splitting ◽  
Fundamental Insight ◽  
Insight Into

AbstractNonmagnetic Rashba systems with broken inversion symmetry are expected to exhibit nonreciprocal charge transport, a new paradigm of unidirectional magnetoresistance in the absence of ferromagnetic layer. So far, most work on nonreciprocal transport has been solely limited to cryogenic temperatures, which is a major obstacle for exploiting the room-temperature two-terminal devices based on such a nonreciprocal response. Here, we report a nonreciprocal charge transport behavior up to room temperature in semiconductor α-GeTe with coexisting the surface and bulk Rashba states. The combination of the band structure measurements and theoretical calculations strongly suggest that the nonreciprocal response is ascribed to the giant bulk Rashba spin splitting rather than the surface Rashba states. Remarkably, we find that the magnitude of the nonreciprocal response shows an unexpected non-monotonical dependence on temperature. The extended theoretical model based on the second-order spin–orbit coupled magnetotransport enables us to establish the correlation between the nonlinear magnetoresistance and the spin textures in the Rashba system. Our findings offer significant fundamental insight into the physics underlying the nonreciprocity and may pave a route for future rectification devices.

scholarly journals 3-(Adamantan-1-yl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione

2014 ◽  
Vol 70 (7) ◽  
pp. o766-o767 ◽  
Author(s):  
Fatmah A. M. Al-Omary ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007 Å) with a dihedral angle of 86.90 (7)°. In the crystal, molecules are linked by pairs of N—H...S hydrogen bonds, forming inversion dimers that encloseR22(8) loops. The crystal packing is further stabilized by weak C—H...π interactions that link adjacent dimeric units into supramolecular chains extending along thea-axis direction.

scholarly journals N′-(3-Hydroxybenzylidene)-4-methylbenzohydrazide

2012 ◽  
Vol 68 (6) ◽  
pp. o1816-o1816
Author(s):  
Ji-Lai Liu ◽  
Ming-Hui Sun ◽  
Jing-Jun Ma
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Aromatic Rings ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

The title compound, C15H14N2O2, was obtained from the reaction of 3-hydroxybenzaldhyde and 4-methylbenzohydrazide in methanol. In the molecule, the benzene rings form a dihedral angle of 2.9 (3)°. In the crystal, N—H...O and O—H...O hydrogen bonds link the molecules into layers parallel to (101). The crystal packing also exhibits π–π interactions between the aromatic rings [centroid–centroid distance = 3.686 (4) Å].

scholarly journals Crystal structure of bis(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ2N2,N3]cobalt(II)

2015 ◽  
Vol 71 (5) ◽  
pp. 452-454 ◽  
Author(s):  
Abdelhakim Laachir ◽  
Fouad Bentiss ◽  
Salaheddine Guesmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Title Complex ◽  
Octahedral Coordination ◽  
Maximum Deviation ◽  
Coordination Geometry ◽  
Acta Cryst ◽  
Π Interactions ◽  
The Mean

In the mononuclear title complex, [Co(N3)2(C12H8N4S)2], the cobalt(II) atom is located on an inversion centre and displays an axially weakly compressed octahedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thiadiazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16) Å. The cohesion of the crystal is ensured by weak C—H...N hydrogen bonds and by π–π interactions between pyridine rings [intercentroid distance = 3.6356 (11) Å], forming a layered arrangement parallel to (001). The structure of the title compound is isotypic with that of the analogous nickel(II) complex [Laachiret al.(2013).Acta Cryst.E69, m351–m352].

scholarly journals Crystal structure of 2-benzylamino-4-p-tolyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2015 ◽  
Vol 71 (2) ◽  
pp. 192-194
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Cyclopentane Ring ◽  
Ring Motif

The title compound, C23H21N3, comprises a 2-amino-3-cyanopyridine ring fused with a cyclopentane ring. The later adopts an envelope conformation with the central methylene C atom as the flap. The benzyl and andp-tolyl rings are inclined to one another by 56.18 (15)°, and to the pyridine ring by 81.87 (14) and 47.60 (11)°, respectively. In the crystal, molecules are linked by pairs of N—H...Nnitrilehydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by C—H...π and π–π interactions [centroid–centroid distance = 3.7211 (12) Å], forming a three-dimensional framework.

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