Results 81 to 90 of about 1,771,283 (231)

Density functional theory study of (OCS)2^- [PDF]

Chemical Physics Letters 441 (2007) 309-313, 2007
The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure.
arxiv   +1 more source

Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C20H23NO2, was obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl2(PPh3)2 as a catalyst. The compound crystallizes in the monoclinic space group P21/c. The fused-ring system is not planar
Dong Cheng, Xinlei Gao, Jiating Huang, Xiang-Zhen Meng   +3 more
doaj   +1 more source

Polydopamine Chelate Modified Separators for Lithium Metal Batteries with High‐Rate Capability and Ultra‐Long Cycling Life

Advanced Science, EarlyView.
The excellent battery performance of the modified separator is attributed to the interactions of the polydopamine copper chelate (PDA(Cu)) coating with both the cathodes and anodes. The PDA(Cu) coating helps generate a stable cathode electrolyte interphase (CEI) film and inhibits the side reactions.
Shixiang Liu, Qiang Liu, Pu Cheng, Xingkai Jia, Yinzhu Jiang, Xuan Zhang   +5 more
wiley   +1 more source

Approximating Weak Bisimilarity of Basic Parallel Processes [PDF]

EPTCS 89, 2012, pp. 99-113, 2012
This paper explores the well known approximation approach to decide weak bisimilarity of Basic Parallel Processes. We look into how different refinement functions can be used to prove weak bisimilarity decidable for certain subclasses. We also show their limitations for the general case.
arxiv   +1 more source

Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2019
The crystal and molecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]·2H2O, reveals a highly distorted coordination geometry intermediate between square-planar and tetrahedral defined by an N2O2 donor set derived from
Sailesh Chettri, Dhiraj Brahman, Biswajit Sinha, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

Acta Crystallographica Section E: Crystallographic Communications, 2022
In the title compound, C14H8Br2FN3O2, the nitro-substituted benzene ring and the 4-fluorophenyl ring form a dihedral angle of 65.73 (7)°. In the crystal, molecules are linked into chains by C—H...O hydrogen bonds running parallel to the c-axis direction.
Sevim Türktekin Çelikesir, Mehmet Akkurt, Namiq Q. Shikhaliyev, Naila A. Mammadova, Gulnar T. Suleymanova, Victor N. Khrustalev, Ajaya Bhattarai   +6 more
doaj   +1 more source

Size‐dependent Stability and Luminescence Property in Organic Aggregates

Aggregate, EarlyView.
This work explores the critical sizes of stable aggregates and their bright luminescence for helical hexaphenylsilole and planar 3‐(2‐cyano‐2‐phenylethenyl‐Z)‐NH‐indole aggregation‐induced emission luminogens, providing dynamic insights into the aggregation‐induced emission (AIE) mechanism and invaluable guidance for optimizing the size of AIE‐based ...
Junfang Yang, Jikai Lv, Yuan Jiao, Xiaoyan Zheng, Qian Peng   +4 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

Acta Crystallographica Section E: Crystallographic Communications, 2018
In the title compound, C21H20N4O2, the intramolecular C—H...O hydrogen-bonded benzodiazolone moieties are planar to within 0.017 (1) and 0.026 (1) Å, and are oriented at a dihedral angle of 57.35 (3)°.
Asmaa Saber, Nada Kheira Sebbar, Tuncer Hökelek, Brahim Hni, Joel T. Mague, El Mokhtar Essassi   +5 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

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C11H8N4OS, crystallizes with two independent molecules in the asymmetric unit. In the crystal, the N—H...N and C—H...N hydrogen bonds connect the molecules, generating double layers parallel to the (001) plane.
Evgeniya V. Nikitina, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sergey K. Petkevich, Ekaterina A. Akishina, Victor N. Khrustalev, Sixberth Mlowe   +6 more
doaj   +1 more source