Results 61 to 70 of about 1,195,244 (259)

Fluorescence Visualization of Helix Inversion in Biomimic Polymeric Foldamer

Angewandte Chemie, EarlyView.
A facile, rapid, and economical method is provided to directly visualize the solvent‐driven helix inversion in a water‐soluble foldamer using a tetraphenylethene‐functionalized hemicyanine dye based on the emission color change from yellow to red. The dyes are first restricted in the low‐polarity groove but then docked on the foldamer surface with the ...
Yuan Qiu, Zonghang Liu, Chenchen Sun, Xilong Wei, Ryan T. K. Kwok, Yonggui Liao, Jianwei Sun, Jacky W. Y. Lam, Zijie Qiu, Xiaolin Xie, Ben Zhong Tang   +10 more
wiley   +2 more sources

1-{(E)-[(2E)-3-(4-Methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate [PDF]

, 2013
In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed.
Hernandez, Geraldine, Kennedy, Alan, Moreno-Fuquen, Rodolfo, Morrison, Catriona A.   +3 more
core   +1 more source

Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Fun

Crystals, 2023
This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one.
A. Bakheit, Mohamed W. Attwa, A. Kadi, H. Alkahtani   +3 more
semanticscholar   +1 more source

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications

Advanced Materials, EarlyView.
This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin   +3 more
wiley   +1 more source

Invariom-model refinement and Hirshfeld surface analysis of well-ordered solvent-free dibenzo-21-crown-7 [PDF]

, 2017
Crown ethers and their supra­molecular derivatives are well-known chelators and scavengers for a variety of cations, most notably heavier alkali and alkaline-earth ions.
Kohl, Julia, Wiedemann, Dennis
core   +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

Molecular Design and Redox Chemistries for Aqueous Organic Redox Flow Batteries (AORFBs)

Angewandte Chemie, EarlyView.
Aqueous organic redox flow batteries (AORFBs) are a promising frontier for sustainable long‐duration energy storage. This review highlights recent advances in redox‐active molecule design, structure‐property relationships, and degradation mechanisms, alongside pairing strategies and full‐cell engineering.
Pan Wang
wiley   +2 more sources

Accurate interaction energies at DFT level by means of an efficient dispersion correction

, 2009
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation
Alisa Krishtal, András Olasz, Christian Van Alsenoy, Kenno Vanommeslaeghe, Koch W., Paul Geerlings, Tamás Veszprémi, Xu X.   +7 more
core   +1 more source

Bis[bis(N-2-hydroxyethyl,N-isopropyl-dithiocarbamato)mercury(II)]2: crystal structure and Hirshfeld surface analysis [PDF]

, 2016
The presence of both κ2-chelating and μ2,κ2-tridentate bridging dithiocarbamate ligands in centrosymmetric {Hg[S2CN(iPr)CH2CH2OH]2}2 (1) leads to globular aggregates that are linked into a three-dimensional architecture via hydroxyl-O–H···O(hydroxy ...
Jotani, Mukesh M., Tan, Yee Seng *, Tiekink, Edward R. T. *   +2 more
core   +1 more source