Results 51 to 60 of about 5,850 (197)

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

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

(2Z)-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2 core consolidated by an intramolecular hydroxy-O—H...O(carbonyl) hydrogen bond.
Sze-Ling Lee, Ai Ling Tan, David J. Young, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C15H10I2O, is a halogenated chalcone formed from two iodine substituted rings, one para-substituted and the other meta-substituted, linked through a prop-2-en-1-one spacer.
Kieran J. Spruce, Charlie L. Hall, Jason Potticary, Natalie E. Pridmore, Matthew E. Cremeens, Gemma D. D'ambruoso, Masaomi Matsumoto, Gabrielle I. Warren, Stephen D. Warren, Simon R. Hall   +9 more
doaj   +1 more source

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

Quantifying Magnetic Anisotropy of Ferroelectric Fe(II) Square‐Pyramidal Systems Using Torque Magnetometry

Advanced Science, EarlyView.
Five‐coordinate, square‐pyramidal Fe(II) complexes adopting polar, non‐centrosymmetric crystal structures exhibit exceptionally large easy‐axis magnetic anisotropy. Ligand‐driven distortions critically control the anisotropy, and the dielectric, Polarization vs Elecric field and piezo response studies confirm intrinsic polarization, positioning these ...
Vijaya Thangaraj, Gemma K. Gransbury, Deepanshu Chauhan, Dipanti Borah, Gopalan Rajaraman, Mauro Perfetti, Maheswaran Shanmugam   +6 more
wiley   +1 more source

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

Beyond Electrostatics: Anion‐π+ Orbital Hybridization Underpins High‐Performance Chloride Storage in Poly(arylamine) Organic Cathodes

Advanced Science, EarlyView.
The fundamental nature of anion storage in p‐type organic cathodes is elucidated using rigid poly(arylamine) frameworks. This study reveals a hybrid covalent‐ionic mechanism for anion‐π+ interactions, driven by synergistic orbital hybridization and electrostatic attraction.
Tiantian She, Jiena Weng, Jie Wang, Qiao Xi, Yangyang Zhang, Zijie Zhang, Zongqiong Lin, Wei Huang   +7 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)

Acta Crystallographica Section E Crystallographic Communications, 2023
The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms.
Gulnora A. Umirova, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, Sherzod A. Kasimov, Abdulakhat T. Djalilov, Bakhtiyar T. Ibragimov, Jamshid M. Ashurov   +6 more
openaire   +3 more sources

Water‐Enabled Ultralong Full‐Color Organic Phosphorescence in Hydrogen‐Bonded Frameworks for 4D Encryption and Bio‐Imaging

Advanced Science, EarlyView.
Water‐induced quenching challenges organic RTP materials, but a counter‐intuitive strategy employs HOF to encapsulate carbonyl guests, where water functions as a structural reinforcer. This achieves water‐enhanced ultralong RTP with full‐color emission (blue to deep red), overcoming intracellular quenching for high‐signal cellular imaging, alongside 4D
Pengcheng Wu, Zenggang Lin, Lu Yang, Weisheng Liu   +3 more
wiley   +1 more source