Results 81 to 90 of about 6,682,702 (328)

Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]

, 1983
In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
core   +3 more sources

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 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 Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-
Afef Guesmi, Sofian Gatfaoui, Thierry Roisnel, Houda Marouani   +3 more
openaire   +4 more sources

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

Redetermination of germacrone type II based on single-crystal X-ray data

IUCrData
The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented.
Florian Meurer, Michael Bodensteiner, Iliyan Kolev   +2 more
doaj   +1 more source

Synthesis, Structural Characterization, and Biological Evaluation of (E)-N-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate

Substantia, 2023
Synthesis and structural elucidation of a new type of hydrazone Schiff base (E)-N’-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate, and its structure were characterized by FT-IR, 1H, 13C NMR and mass spectroscopic analysis.
Kumar Ananthi, Haridhass Anandalakshmi, Amaladoss Nepolraj, Saravanan Akshaya   +3 more
doaj   +1 more source

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

The Conformational Space of a Flexible Amino Acid at Metallic Surfaces

, 2020
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement
Baldauf, Carsten, Maksimov, Dmitrii, Rossi, Mariana   +2 more
core   +1 more source

Site selectivity of halogen oxygen bonding in 5- and 6-haloderivatives of uracil [PDF]

, 2019
Seven 5-and 6-halogenated derivatives of uracil or 1-methyluracil (halogen = Cl, Br, I) were studied by single crystal X-ray diffraction. In contrast with pure 5-halouracils, where the presence of N-H…O and C-H…O hydrogen bonds prevents the formation ...
Portalone, Gustavo
core   +1 more source

Benzimidazolium quaternary ammonium salts: synthesis, single crystal and Hirshfeld surface exploration supported by theoretical analysis

Royal Society Open Science
Owing to the broad applications of quaternary ammonium salts (QAS), we present the synthesis of benzimidazolium-based analogues with variation in the alkyl and alkoxy group at N-1 and N-3 positions.
Sajid Jamil, H. Gondal, Akbar Ali, Ajaz Hussain, Nadia Akram, Muhammad Nisar, Muhammad Nawaz Tahir, Muhammad Ashfaq, A. R. Raza, Shabbir Muhammad, Zain M. Cheema, Aleena Mustafai, Manal Y. Sameeh   +12 more
semanticscholar   +1 more source

Polymorphs of Substituted p-Toluenesulfonanilide: Synthesis, Single-Crystal Analysis, Hirshfeld Surface Exploration, and Theoretical Investigation

ACS Omega, 2023
Polymorphism is an exciting feature of chemical systems where a compound can exist in different crystal forms. The present investigation is focused on the two polymorphic forms, triclinic (MSBT) and monoclinic (MSBM), of ethyl 3-iodo-4-((4-methylphenyl ...
Mehreen Riaz, Akbar Ali, Muhammad Ashfaq, Muhammad Ibrahim, Nadia Akram, Muhammad Mohsin Tahir, Aleksey Kuznetsov, Lyanne Rodríguez, Manal Y. Sameeh, M. Assiri, Alexander Fernandez de la Torre   +10 more
semanticscholar   +1 more source