Results 101 to 110 of about 19,109 (207)

4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C12H10N4O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030 Å) flanked by N-bound 4-cyanophenyl and C-bound acetyl groups, which make dihedral angles of 54.64 (5) and 6.8 (3)° with the five-membered ring, indicating ...
Julio Zukerman-Schpector, Cássio da S. Dias, Ricardo S. Schwab, Mukesh M. Jotani, Edward R. T. Tiekink   +4 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, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine [PDF]

, 2022
P. Periyannan, M. Beemarao, K . Karthik, S. Ponnuswamy, K. Ravichandran   +4 more
openalex   +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

Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study

, 2007
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations.
B. Partoens, B. S. González, F. M. Peeters, H. J. Monkhorst, O. Leenaerts   +4 more
core   +1 more source

Distinct coordination geometries in bis[N,N-bis(2-methoxyethyl)dithiocarbamato-κ²S,S′]diphenyltin(IV) and bis[N-(2-methoxyethyl)-N-methyldithiocarbamato-κ²S,S′]diphenyltin(IV): crystal structures and Hirshfeld surface analysis [PDF]

, 2016
Rapidah Mohamad, Normah Awang, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
openalex   +1 more source

Dynamic Control of Two‐Component Aggregation and Color‐Tunable Emission via Charge‐Transfer Coassembly

Aggregate, Volume 7, Issue 1, January 2026.
Charge‐transfer coassembly enables precise control over the dynamic aggregation process, resulting in morphology evolution from amorphous aggregates to rod‐like and needle‐like microcrystals, accompanied by a significant fluorescence enhancement. This strategy yields widely tunable solid‐state emission from green to orange‐red, unveiling fundamental ...
Huiting Mao, Xinqi Ge, Jiahui Guo, Zhibo Gong, Na Ding, Shijuan Liu, Guo‐Gang Shan, Ruinian Hua   +7 more
wiley   +1 more source

2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate): crystal structure and Hirshfeld surface analysis [PDF]

, 2016
Mukesh M. Jotani, Sabrina Syed, Siti Nadiah Abdul Halim, Edward R. T. Tiekink   +3 more
openalex   +1 more source

Mechanistic Insights Into One‐Pot Unsaturated Hydrocarbon Hydrogenation/Isomerization: DFT and DTW‐Guided Design of Homomeric High‐Density FLPs and Metal‐Oxygen Electronic Regulation in Multimetal‐Doped MOFs

Carbon Neutralization, Volume 5, Issue 1, January 2026.
In this work, we constructed homomeric high‐density FLPs. By establishing a descriptor model and a novel strategy for dynamic time alignment analysis, we accelerated transition state search by 220‐fold, pioneering a “dynamic dimension” for catalytic performance.
Lingjing Yu, Yuqiao Su, Yujie Guo, Hongyi Gao, Ge Wang   +4 more
wiley   +1 more source

Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst

, 2015
At present, Pt nanoparticle catalysts in fuel cells suffer from aggregation and loss of chemical activity. In this work, graphdiyne, which has natural porous structure, was proposed as substrate with high adsorption ability to stabilize Pt nanoparticles.
Lin, Zheng-Zhe
core   +1 more source