Results 81 to 90 of about 4,722,216 (249)

Interactions in bisamide ionic liquids : insights from a Hirshfeld surface analysis of their crystalline states

, 2008
Interactions in bisamide ionic liquids : insights from a Hirshfeld surface analysis of their crystalline ...
C Forsyth (7770803), J Scott (6806273), Jenny Pringle (13077117), P Dean (13706092), D MacFarlane (13288728)   +4 more
core  

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Efficient algorithms for Hirshfeld-I charges [PDF]

, 2015
A new viewpoint on iterative Hirshfeld charges is presented, whereby the atomic populations obtained from such a scheme are interpreted as such populations which reproduce themselves.
Francisco, Evelio, Finzel, Kati, Martin Pendas, Angel, Finzel, K., Kati Finzel, Ángel Martín Pendás, Francisco Miguélez, Evelio, Finzel, Kati,, Martin Pendas, Angel,, Francisco, Evelio,, Evelio Francisco   +10 more
core   +1 more source

Physical Properties of Transition Metal Hydride Superconductors Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) by First‐Principles Calculations

Advanced Physics Research, EarlyView.
The electronic band structure determines all the charge transport properties of crystalline solids. It also controls the optical response of the material. Bonding characters are strongly influenced by the band structure. The band structures of Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) compounds shown above confirm their metallic nature.
Md Ashraful Alam, Md Abdul Hadi Shah, F. Parvin, S. H. Naqib   +3 more
wiley   +1 more source

Bromobismuthates: Cation-induced structural diversity and Hirshfeld surface analysis of cation–anion contacts

, 2020
© 2017 Elsevier Ltd Reactions of [BiBr6]3−and bromide salts of various substituted pyridinium cations in excess of HBr result in a series of bromobismuthate anionic complexes of various geometry and nuclearity: [{BiBr4}n]n−, [Bi2Br9]3−and [Bi2Br10]4 ...

core  

Design of azine antioxidants for sustainable biodiesel: integrating structural characterization and molecular modeling

Biofuels, Bioproducts and Biorefining, EarlyView.
Abstract The growing global demand for sustainable energy solutions has intensified the search for renewable alternatives to fossil fuels, with biodiesel emerging as a promising candidate due to its biodegradability and lower emissions. However, its large‐scale application is limited by low oxidative stability, which compromises storage and performance.
Patricia R. S. Wenceslau, Chris H. J. Franco, Leonardo R. de Almeida, Vitor S. Duarte, Ronaldo G. F. Junior, Guilherme Paixão, Antônio S. N. Aguiar, Gilberto L. B. de Aquino, Leonardo G. Costa, Leonardo L. Borges, Hamilton B. Napolitano   +10 more
wiley   +1 more source

Hirshfeld Surface Analysis of Substituted Phenols

, 2016
The effect of para-substituents on the crystal packing of phenols has been investigated, for systems bearing nonpolar groups (tert-butyl and benzyl, compounds 1 and 2, respectively) and for methylene linked bis-phenol bearing polar nitro groups (compound
Karel J. Hartlieb (1367880), Alexandre N. Sobolev (1545346), Colin L. Raston (1964680), Adam D. Martin (831175)   +3 more
core   +3 more sources

Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnII atom exists within a NS4 donor set defined by two chelating dithiocarbamate ligands and a pyridyl-N atom derived from a terminally bound 4-pyridinealdazine ligand.
Grant A. Broker, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
doaj   +1 more source

Crystal structure, optical property and Hirshfeld surface analysis of bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV)

Acta Crystallographica Section E: Crystallographic Communications, 2020
A new 0D organic–inorganic hybrid material bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV), (C6H9N2)2[SnCl6], has been prepared and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis and UV–visible ...
Hela Ferjani
doaj   +1 more source

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis

, 2016
The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to ...
Sofian Gatfaoui, Marouani, Houda, Guesmi, Afef, Houda Marouani, Roisnel, Thierry, Thierry Roisnel, Afef Guesmi, Gatfaoui, Sofian   +7 more
core   +1 more source