Results 61 to 70 of about 1,771,283 (231)

Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexachloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2021
The molecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C—C bond. A kink in the molecule is defined by a torsion angle of −169.86 (15)° about this central bond of the alkyl ...
Aygun I. Alikhanova, Zeliha Atioğlu, Mehmet Akkurt, Sixberth Mlowe   +3 more
doaj   +1 more source

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Advanced Materials, EarlyView.
Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman, Ruben Goeminne, Kuber Singh Rawat, Veronique Van Speybroeck   +3 more
wiley   +1 more source

Influence of Crystal Structure and Composition on Optical and Electronic Properties of Pyridinium-based Bismuth Iodide Complexes [PDF]

Dalton Trans., 2023,52, 14649-14662
This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine (4-Ampy), 4-methylpyridine (4-Mepy), 4-dimethyaminopyridine (4-Dmapy), and 4-pyridinecarbonitrile (4-CNpy) with ...
arxiv   +1 more source

Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

Molecules, 2022
Here, we report a facile route to the synthesizing of a new donor–acceptor complex, L3, using 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic acid, L2, as donor moiety with anthraquinone as an acceptor moiety.
Adeeba Ahmed, Aysha Fatima, Sonam Shakya, Qazi Inamur Rahman, Musheer Ahmad, S. Javed, H. AlSalem, Aiman Ahmad   +7 more
semanticscholar   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C13H16N4S (DAMP-DMB), was synthesized through the reaction of 2,4-dimethylbenzyl chloride with diaminopyrimidine-thiol. Single-crystal X-ray diffraction analysis confirmed that the compound crystallizes in the monoclinic crystal ...
Gulrukh Salieva, Tursunali Kholikov, Rasul Ya Okmanov, Alimjon Matchanov, Khamid U Khodjaniyazov, Shakhnoza Kadirova, Batirbay Torambetov   +6 more
doaj   +1 more source

Supramolecular Chemistry in Metal–Organic Framework Materials

Advanced Materials, EarlyView.
This review highlights synergies between reticular chemistry and supramolecular chemistry. The role of supramolecular interactions in determining framework…guest interactions and attempts to understand dynamic behavior in metal–organic frameworks (MOFs), particularly emphasizing the development of crystal sponges, studying reactions in frameworks and ...
Eugenia Miguel‐Casañ, Georgia R. F. Orton, Danielle E. Schier, Neil R. Champness   +3 more
wiley   +1 more source

Electronic properties of silica nanowires [PDF]

J. Phys.: Condens. Matter 18 (2006) 3829-3836., 2006
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of three-dimensional periodically repeated Si4O8 units was also optimized, but this structure was found to be of ...
arxiv   +1 more source

Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration

ACS Omega, 2022
This investigation is focused on the synthesis of two halo-functionalized crystalline Schiff base (imine) compounds: (E)-2-methoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (MFIP) and (E)-1-(((2-fluorophenyl)imino)methyl)naphthalen-2-ol (FPIN ...
Muhammad Ashfaq, Muhammad Khalid, M. Tahir, Akbar Ali, M. Arshad, A. Asiri   +5 more
semanticscholar   +1 more source

CO2‐Responsive Smart Wood Scaffold for Natural Organic Matter Removal without Secondary Pollution

Advanced Materials, EarlyView.
A CO2‐responsive smart wood scaffold is developed for sustainable water purification, achieving efficient natural organic matter (NOM) removal and microbial disinfection without secondary pollution. The CO2‐responsive polymer coating undergoes protonation upon CO2 exposure, enabling strong cation−π interactions with NOM.
Lin Yang, Yuanyuan Wang, Yongxiang Sun, Ruiquan Yu, Yifu Chu, Yuan Yao, Chenxu Liu, Ning Li, Lingyun Chen, Jifang Liu, Ziqian Zhao, Hongbo Zeng   +11 more
wiley   +1 more source

Expressiveness of Metric modalities for continuous time [PDF]

Logical Methods in Computer Science, Volume 3, Issue 1 (February 23, 2007) lmcs:2225, 2006
We prove a conjecture by A. Pnueli and strengthen it showing a sequence of "counting modalities" none of which is expressible in the temporal logic generated by the previous modalities, over the real line, or over the positive reals. Moreover, there is no finite temporal logic that can express all of them over the real line, so that no finite metric ...
arxiv   +1 more source