Results 91 to 100 of about 12,581 (214)

Fullerenes with the maximum Clar number [PDF]

, 2014
The Clar number of a fullerene is the maximum number of independent resonant hexagons in the fullerene. It is known that the Clar number of a fullerene with n vertices is bounded above by [n/6]-2.
Gao, Yang, Li, Qiuli, Zhang, Heping
core  

Unveiling the Photophysical Properties of Indole‐Containing Boron Complexes: Exploring Intramolecular Charge Transfer Character, Tunable Emission, and Large Stokes Shifts

ChemPhysChem, Volume 27, Issue 8, 28 April 2026.
Indolyl‐imine–based NN complexes were synthesized and investigated to clarify how structural modification tunes intramolecular charge transfer (ICT), resulting in large Stokes shifts and tunable emission properties. Steady‐state and ultrafast spectroscopy, supported by density‐functional theory (DFT), showed that altering peripheral phenyl groups ...
Emrah Özcan, Valentyna Kuznetsova, Alina Kaliuzhna, Zehra Coşkun, Mehmet F. Saglam, Ibrahim F. Sengul, Fahri Alkan, Tomas Polivka, Bünyemin Çoşut   +8 more
wiley   +1 more source

On Euler-Sombor index of benzenoids and phenylenes [PDF]

Kragujevac Journal of Science
The Euler-Sombor index of a graph, EU(G), is a recently introduced vertex-degree based topological index. It is derived from the geometric consideration of a graph.
Redžepović Izudin, Muminović Lejla
doaj   +1 more source

Silver(I) Complexation of (Poly)aromatic Ligands. Structural Criteria for Depth Penetration into \u3cem\u3ecis\u3c/em\u3e-Stilbenoid Cavities [PDF]

, 2000
Silver(I) complexes with aromatic donors are thoroughly analyzed (with aid of the Cambridge Crystallographic Database) to identify the basic structural factors inherent to the bonding of an arene ligand.
Kochi, Jay K., Lindeman, Sergey V., Rathore, Rajendra   +2 more
core   +1 more source

Investigation of the Optical and Morphological Properties of PS/POMA Blends Hybridized With Erbium Oxide (Er2O3)

Journal of Applied Polymer Science, Volume 143, Issue 16, April 20, 2026.
ABSTRACT Polymeric blends (PB) represent a rapid and cost‐effective strategy for the development of materials with tailored properties. In this study, blends of polystyrene (PS) and poly(o‐methoxyaniline) (POMA) containing 7.5 wt/wt% of POMA were prepared and hybridized with erbium oxide (Er2O3) at concentrations of 0.5, 1.0, and 3.0 wt/wt%.
Ana Carolina Pires Martins, Patrick Brito, Letícia Nunes Coelho, Djalmir Nestor Messias, Nizamara Simenremis Pereira   +4 more
wiley   +1 more source

Does Koopmans’ Paradigm for 1-Electron Oxidation Always Hold? Breakdown of IP/E\u3csub\u3eox\u3c/sub\u3e Relationship for \u3cem\u3ep\u3c/em\u3e-Hydroquinone Ethers and the Role of Methoxy Group Rotation [PDF]

, 2016
Koopmans’ paradigm states that electron loss occurs from HOMO, thus forming the basis for the observed linear relationships between HOMO/IP, HOMO/Eox, and IP/Eox.
Boddeda, Anitha, Lindeman, Sergey V., Rathore, Rajendra, Talipov, Marat R.   +3 more
core   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

A simple formula for calculating resonance energy of benzenoid hydrocarbons

Macedonian Journal of Chemistry and Chemical Engineering, 2006
The topological resonance energy (TRE) of a catacondensed benzenoid hydrocarbon with h six-membered rings and K Kekulé structures can be calculated by the (approximate) formula TRE = Ah + B + CK e–Dh, where A = 0.136, B = –0.223, C = 0.281, and D = 0.454.
Ivan Gutman, Slavko Slavko Radenković
doaj  

Aromaticity‐Induced Spin State Switching and High‐Spin States in Non‐Alternant Polyradicals

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
The peculiar topology of some non‐alternant systems allows such a degree of freedom in favored spin‐alignment between unpaired electrons that the polyradical can be in low‐, intermediate‐, and high‐spin ground state. Thus, the modulation of resonance energy upon distortions of pro‐aromatic units via external stimuli may result in switching the lowest ...
Sergi Betkhoshvili, Ibério de P. R. Moreira, Jordi Poater, Josep Maria Bofill   +3 more
wiley   +1 more source

Preparation of Arylthiocyanates Using N,N′-Dibromo-N,N′-bis(2,5-dimethylbenzenesulphonyl) ethylenediamine and N,NDibromo-2,5-dimethylbenzenesulphonamide in the Presence of KSCN as a Novel Thiocyanating Reagent

Molecules, 2001
N-Bromosulphonamides, synthesized via direct bromination of sulphonamides, react with several types of arene substrates in the presence of KSCN to afford aryl thiocyanates. The method appears to be generally applicable to benzenoid substrates with a wide
Ardeshir Khazaei, Abdolhamid Alizadeh, Ramin Ghorbani Vaghei   +2 more
doaj   +1 more source