Results 71 to 80 of about 3,914 (183)

Site-dependent hydrogenation on graphdiyne

, 2014
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in transistor ...
Autreto, P. A. S., de Sousa, J. M., Galvao, D. S.   +2 more
core   +1 more source

Bay‐functionalized [7]Helicene Bilayer Nanographenes

Advanced Optical Materials, Volume 14, Issue 13, 3 April 2026.
Bay‐functionalized [7]helical bilayer nanographenes are synthesized via a scalable, modular strategy enabling late‐stage diversification. Tailored methoxy, diketone, and phenazine substitutions precisely tune redox, photophysical, and chiroptical properties, delivering strong electronic circular dichroism and bright circularly polarized luminescence ...
Anmol Thanai, Vikas Sharma, Louis Minion, Hassan Khan, Hadeel Abbas, George F. S. Whitehead, Avantika Hasija, Jessica Wade, Matthew John Fuchter, Ashok Keerthi   +9 more
wiley   +1 more source

Electron Redistribution of Aromatic Ligands in (Arene)Cr(CO)\u3csub\u3e3\u3c/sub\u3e Complexes. Structural (Bond-Length) Changes as Quantitative Measures [PDF]

, 2001
Arene ligands experience significant ring expansion upon coordination with chromium tricarbonyl, as established by precise X-ray crystallographic analyses of various (η6-arene)Cr(CO)3 complexes.
Kochi, Jay K., Lindeman, Sergey V., Maguères, P. Le   +2 more
core   +1 more source

Tuning of the Optical Properties of Cis‐ and Trans‐Bis‐Tetrazo[1,2‐b]indazoles Guided by Predictive DFT: An Isomer Story

Advanced Optical Materials, Volume 14, Issue 16, 24 April 2026.
We report the synthesis and properties of novel N‐rich polyaromatics (cis‐ and trans tetrazo[1,2‐b]indazoles). Following a density functinal theory (DFT)‐guided molecular engineering, we introduced substituents at various positions. The effect of these substituents on the spectroscopic/redox properties was fully rationalized by DFT.
Louis Lemetayer, Guillaume Le Breton, Asmae Bousfiha, Marie Cordier, Yoann Rousselin, Hélène Cattey, Jean‐Cyrille Hierso, Julien Roger, Paul Fleurat‐Lessard, Pierre‐Antoine Bouit   +9 more
wiley   +1 more source

π‐Expanded Fluoranthenes as Chromophores With Tailored Properties

Helvetica Chimica Acta, Volume 109, Issue 3, March 2026.
A series of π‐expanded fluoranthene scaffolds selectively functionalized with electron donors and acceptors were synthesized. The evolution of the structural, optoelectronic, and redox properties in relation to substitution and cyclization was comprehensively studied both in experiment and in theory. The results identify the compounds as highly tunable
Silas C. Eiden, Erik Misselwitz, John Bergner, Frank Rominger, Milan Kivala   +4 more
wiley   +1 more source

Why is phenanthrene more stable than anthracene?

Macedonian Journal of Chemistry and Chemical Engineering, 2007
By means of a recently developed molecular-orbital-based method it is possible to estimate the energy effects of individual cycles, as well as pairs, triplets, etc. of cycles in polycyclic conjugated molecules.
Ivan Gutman, Sonja Stanković
doaj   +1 more source

Chromaticity Control in Light‐Emitting Electrochemical Cells via Thermally Activated Emission in Assemblies of a BN‐Doped Pyrenyl Hydrocarbon

Advanced Functional Materials, Volume 36, Issue 5, 15 January 2026.
The successful color control in light‐emitting electrochemical cells based on highly emissive green‐emitting BN‐doped polyaromatic hydrocarbon with thermally activated NIR emitting assemblies. Abstract This work outlines the synthesis and photo‐/electro‐luminescent behavior of a new C‐shaped BN‐doped benzenoid hydrocarbon using N‐directed borylation in
Luca M. Cavinato, Marco Franceschini, Laura Caputo, Jean‐Christophe Charlier, Marc de Wergifosse, Davide Bonifazi, Rubén D. Costa   +6 more
wiley   +1 more source

Interfacial Engineering Toward Local Environment Modulation for Selective CO2 Electroreduction

Carbon Neutralization, Volume 5, Issue 1, January 2026.
Interfacial engineering strategies are systematically categorized to address rate, selectivity, and stability challenges in electrochemical CO2 reduction. This review highlights mechanistic insights and synergistic effects of mass transport, electric field tuning, local proton management, molecular functionalization, and hybrid architectures, offering ...
Min Zheng, Qian Sun, Zeheng Lin, Yanzhao Zhang, Yifan Bao, Jiakang You, Kai Wang, Huihui Li, Shuhao Wang, Yan Nie, Yuhan Xie, Dazhi Yao, Shuai Bi   +12 more
wiley   +1 more source

Molecular descriptors of benzenoid systems

Química Nova
Molecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical ...
Nazeran Idrees, Muhammad Nawaz Naeem, Fida Hussain, Afshan Sadiq, Muhammad Kamran Siddiqui   +4 more
doaj   +1 more source

Iterative estimation of total p-electron energy [PDF]

Journal of the Serbian Chemical Society, 2005
: In this work, the lower and upper bounds for total p-electron energy (E) was studied. Amethod is presented, by means of which, starting with a lower bound EL and an upper bound EU for E, a sequence of auxiliary quantities E0, E1, E2, … is computed ...
LEMI TÜRKER, IVAN GUTMAN
doaj