Results 91 to 100 of about 1,195,244 (259)

Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability [PDF]

, 2014
C
Ayers, Paul W, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +3 more
core   +1 more source

Structural systematics of aryl-1,3-dithiane derivatives: crystal and energy-minimised structures, and Hirshfeld surface analysis [PDF]

, 2016
The crystal structure analysis of three aryl-1,3-dithiane derivatives, with aryl=4-methylphenyl (1), 4-chlorophenyl (2) and 2,4-dichlorophenyl (3), shows the three molecules to have very similar conformations, with the aryl ring lying on an approximate ...
Gozhina, Olga, Sousa Madureira, Lucas, Stefani, Hélio A., Tiekink, Edward R. T. *, Zukerman-Schpector, Julio   +4 more
core   +1 more source

Synthesis, characterization, Hirshfeld surface analysis, antioxidant and selective β-glucuronidase inhibitory studies of transition metal complexes of hydrazide based Schiff base ligand

Scientific Reports
The synthesis of N′-[(4-hydroxy-3-methoxyphenyl)methylidene] 2-aminobenzohydrazide (H-AHMB) was performed by condensing O-vanillin with 2-aminobenzohydrazide and was characterized by FTIR, high resolution ESI(+) mass spectral analysis, ^1H and ^13C-NMR ...
Farzia, S. Rehman, Muhammad Ikram, Adnan Khan, Rizwan Khan, M. Sinnokrot, Momin Khan, A. Alasmari, F. Alasmari, M. Alharbi   +9 more
semanticscholar   +1 more source

Tunable Photoluminescent and Photothermal Properties of Organic Cocrystals Containing Hydrogen‐Bonded Interlocked Planar Molecules

Advanced Science, EarlyView.
Engineering intramolecular hydrogen‐bonded planar architectures provides a versatile strategy for modulating the photoluminescent and photothermal behaviors of organic cocrystals. This work not only overcomes the limitations of selecting conjugated (hetero)aromatic compounds to meet the requirements of planarity and rigidity for cocrystal precursors ...
Xinmeng Chen, Ling Zhu, Shan He, Bin Liu, Qiang Lv, Xuedong Wang, Lin Xu, Yu Wang, Ryan T. K. Kwok, Jacky W. Y. Lam, Lianrui Hu, Wenping Hu, Ben Zhong Tang   +12 more
wiley   +1 more source

N′-[(1E)-(5-Nitrofuran-2-yl)methylidene]thiophene-2-carbohydrazide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title carbohydrazide, C10H7N3O4S, the dihedral angle between the terminal five-membered rings is 27.4 (2)°, with these lying to the same side of the plane through the central CN2C(=O) atoms (r.m.s.
Laura N. F. Cardoso, Thais C. M. Nogueira, James L. Wardell, Solange M. S. V. Wardell, Marcus V. N. de Souza, Mukesh M. Jotani, Edward R. T. Tiekink   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthraquinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the molecules are linked by
Sofia Zazouli, Mohammed Chigr, Ahmed Jouaiti, Nathalie Kyritsakas, El Mostafa Ketatni   +4 more
doaj   +1 more source

Effect of disorder outside the CuO$_{2}$ planes on $T_{c}$ of copper oxide superconductors [PDF]

, 2005
The effect of disorder on the superconducting transition temperature $T_{c}$ of cuprate superconductors is examined. Disorder is introduced into the cation sites in the plane adjacent to the CuO$_{2}$ planes of two single-layer systems, Bi$_{2.0}$Sr$_{1 ...
Eisaki, H., Fujita, K., Kojima, K. M., Noda, T., Uchida, S.   +4 more
core   +1 more source

Crystal structure, Hirshfeld surface analysis, conduction mechanism and electrical modulus study of the new organic–inorganic compound [C8H10NO]2HgBr4

RSC Advances
There has been a lot of interest in the development of a novel hybrid material based on mercury that has fascinating structural properties. In this paper, single crystals of [C8H10NO]2HgBr4 was successfully synthesized by the slow evaporation method at ...
S. Chkoundali, I. Garoui, W. Trigui, A. Oueslati   +3 more
semanticscholar   +1 more source

Exceptional Enhancement of Optical Anisotropy Achieved via the Strategy of Combining Rigid Groups with High Symmetry and π‐Conjugated Organic Groups in Hybrid Fluorides

Advanced Science, EarlyView.
We successfully synthesized two types of strong optically anisotropic organic‐inorganic hybrid fluorosilicate birefringent crystals: (C6H5N2)2SiF6 and (C10H10N2)SiF6, by adopting a strategy where the inorganic rigid groups SiF6 guided the parallel arrangement of the organic π‐conjugated groups.
Ru‐Ling Tang, Bing‐Wei Miao, Guo‐Ren Zhu, Wenlong Liu, Sheng‐Ping Guo   +4 more
wiley   +1 more source

Piezofluorochromism in Aramid Dyads: Pressure‐Triggered Luminescence Enhancement with Predictable Emission Shifts

Advanced Science, EarlyView.
High‐pressure investigations uncover the structural determinants of luminescence intensity and shifts in aramids, establishing intrinsic intramolecular rotation as a reliable predictor of their piezofluorochromic behavior. Leveraging this insight, conjugation modulation is proposed as a precise strategy to tune their piezofluorochromic properties ...
Yayun Wang, Zhe Jia, Yaru Wang, Lin Wei, Zimin Hao, Yanan Wang, Jingwen Guo, Aisen Li, Lei Li, Kai Wang, Qian Li   +10 more
wiley   +1 more source