Results 61 to 70 of about 6,498 (218)

Paramagnetic adsorbates on graphene: a charge transfer analysis

, 2008
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O., Partoens, B., Peeters, F. M.   +2 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of 7-ethoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C19H19N5O2, was prepared by the reaction of 3-amino-5-(pyridin-3-yl)-1,2,4-triazole with acetone and 2-hydroxy-3-ethoxybenzaldehyde.
Ercan Aydemir, Sevgi Kansiz, Mustafa Kemal Gumus, Nikolay Yu. Gorobets, Necmi Dege   +4 more
doaj   +1 more source

Extending Hirshfeld-I to bulk and periodic materials [PDF]

, 2012
In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is shown that ...
Bultinck, P., Van Driessche, I., Vanpoucke, D. E. P.   +2 more
core   +3 more sources

Ultrastrong TEMPO‐Oxidized Densified Bamboo via Interface Decoupling and Hierarchical Toughening

Advanced Science, EarlyView.
This study develops TEMPO‐oxidized densified bamboo that achieves ultrahigh strength and toughness by decoupling rigid hydrogen bonds into reversible van der Waals interactions. TEMPO oxidation reorganizes the cellulose hydrogen‐bonding network, facilitating energy dissipation via reversible interactions, thereby establishing a general strategy to ...
Ziyu Ba, Hongyun Luo, Jie Cui, Juan Guan, Zhaoliang Guo, Robert O. Ritchie   +5 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile monohydrate

Acta Crystallographica Section E: Crystallographic Communications, 2018
In the title compound, C21H12N4O·H2O, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) Å. An N—H...O hydrogen bond connects the organic and water molecules.
Pinar Sen, Sevgi Kansiz, Necmi Dege, Turganbay S. Iskenderov, S. Zeki Yildiz   +4 more
doaj   +1 more source

Structural Insights and Intermolecular Energy for Some Medium and Long-Chain Testosterone Esters

Molecules, 2023
Testosterone (17β-Hydroxyandrost-4-en-3-one) is the primary male anabolic-androgenic steroid. The crystal structures of two medium and two long esterified forms of testosterone, including enanthate, cypionate, decanoate and undecanoate, were determined ...
Alexandru Turza, Petru Pascuta, Liviu Mare, Gheorghe Borodi, Violeta Popescu   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld analysis of the kryptoracemate: bis(mefloquinium) chloride p-fluorobenzenesulphonate [PDF]

, 2016
The crystal structure analysis of the bis(mefloquinium) chloride p-fluorobenzenesulphonate salt reveals a rare example of a kryptoracemate given that the cations exhibit a non-crystallographic enantiomeric relationship.
Jotani, Mukesh M., Tiekink, Edward R. T. *, Wardell, James L.   +2 more
core   +1 more source

Isosteric Substitution Enables Rational Design of Two‐Dimensional Energetic Crystals

Advanced Science, EarlyView.
Isosteric substitution transforms a classical nitro–amine motif into two‐dimensional aminofurazans with performance beyond TATB. ABSTRACT Two‐dimensional (2D) energetic crystals dissipate mechanical insult via interlayer slip, yet their molecular design space remains narrow.
Linyuan Wen, Wentong Tu, Tao Yu, Chao Chen, Zhixiang Zhang, Zhixiang Xie, Yingzhe Liu   +6 more
wiley   +1 more source

Halogen Bonding in New Dichloride-Cobalt(II) Complex with Iodo Substituted Chalcone Ligands

Crystals, 2020
The synthesis and properties of new chalcone ligand 4I-L ((2E)-1-[4-(1H-imidazol-1-yl)phenyl]-3-(4-iodophenyl)prop-2-en-1-one) and tetracoordinate Co(II) complex [Co(4I-L)2Cl2], (1a), are reported in this article. Upon recrystallization of 1a, the single
Lukáš Masaryk, Ján Moncol, Radovan Herchel, Ivan Nemec   +3 more
doaj   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source