Results 51 to 60 of about 489,454 (164)

Cycloazulenylene

Angewandte Chemie International Edition, EarlyView.
A strained macrocycle consisting solely of azulene subunits, named [6]cycloparaazulenylene ([6]CPA), is presented. The macrocycle exhibits a notably narrow HOMO–LUMO gap for a pristine azulene species, strain‐induced red‐shifted absorption, and an unusual tubular packing motif elucidated via single‐crystal XRD.
Clara Douglas, Josefine Sprachmann, David Dunlop, Joël Schlecht, Jörg Neudörfl, Tommy Wachsmuth, Julian Frost, Tomáš Slanina, Oliver Dumele   +8 more
wiley   +1 more source

Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds

Scientific Reports
In this study, we introduce a novel valency-based index, the neighborhood face index (NFI), designed to characterize the structural attributes of benzenoid hydrocarbons.
Ali Raza, Mishal Ismaeel, Fikadu Tesgera Tolasa   +2 more
doaj   +1 more source

Divergent Synthesis of Möbius and Hückel N‐Heterocycloarenes From a Common Macrocyclic Backbone

Angewandte Chemie International Edition, EarlyView.
In the divergent synthesis of Möbius and Hückel N‐heterocycloarenes from a common macrocyclic precursor, the annulation reaction dictates topology: Scholl reaction gives Möbius topology, while InCl3‐mediated alkyne annulation gives Hückel topology. The Möbius N‐heterocycloarene is unevenly contorted as revealed by crystal structure, and the Hückel N ...
Han Chen, Huishu Ma, Daiyue Yang, Zheng Zhou, Xiao Chen, Zhifeng Huang, Qian Miao   +6 more
wiley   +1 more source

Predicting enthalpy of formation of benzenoid hydrocarbons and ordering molecular trees using general multiplicative Zagreb indices

Heliyon
Many existing studies show that there exists a strong relationship between structures and characteristics of molecules. Topological indices are often used in modeling the properties of chemical compounds and biological activities in theoretical chemistry.
Sadia Noureen, Akbar Ali, A. Bhatti, A. Alanazi, Yilun Shang   +4 more
semanticscholar   +1 more source

Facile Synthesis of Dicyclohepta[cd,fg]‐as‐indacene and Confirmation of its Anti‐Kasha S3 Emission

ChemistryEurope
Interest in non‐benzenoid polycyclic aromatic hydrocarbons (PAHs) has rapidly increased due to their unique electronic configurations and physical properties, which differ significantly from those of their benzenoid counterparts.
Ryoji Hatakenaka, Keitaro Yamamoto, Mitsuaki Yamauchi, Yoshiyuki Mizuhata, Fumito Tani, Toshihiro Murafuji, Hiroko Yamada   +6 more
doaj   +1 more source

RESOLVENT ENERGY AND ESTRADA INDEX OF BENZENOID HYDROCARBONS

Journal of the Serbian Society for Computational Mechanics, 2020
The relationship between the resolvent and Estrada indices for the alkanes has been recently demonstrated. That relationship involved the first Zagreb index besides these two eigenvalue-based molecular descriptors.
Izudin Redžepović, Boris Furtula
semanticscholar   +1 more source

On atom-bond connectivity molecule structure descriptors [PDF]

Journal of the Serbian Chemical Society, 2016
The atom-bond connectivity index (ABC) is a degree-based molecular structure descriptor with well-documented chemical applications. In 2010 a distance-based new variant of this index (ABCGG) has been proposed. Until now, the relation between ABC
Furtula Boris, Gutman Ivan, Das Kinkar Ch.   +2 more
doaj   +1 more source

Conjugated Conductive Polymer Binders for Lithium Batteries: Structural Engineering and Design Principles

Carbon Energy, EarlyView.
Structural engineering of conjugated conductive polymer binders enables integrated electronic transport, strong adhesion, and stable electrode interfaces, offering a promising strategy to reduce inactive components and improve the performance of high‐energy lithium batteries.
Fating Wang, Fei Lv, Jingjing Guo, Min Hong, Xia Wang, Xiaohan Cai, Tiefeng Liu, Jun Lu   +7 more
wiley   +1 more source

An Optimization Problem for Computing Predictive Potential of General Sum/Product-Connectivity Topological Indices of Physicochemical Properties of Benzenoid Hydrocarbons

Axioms
For a graph G=(VG,EG), a degree-based graphical index GId takes the general form GId=∑xy∈EGϕ(dx,dy), where ϕ is a symmetric map and di is the degree of i∈VG. For α∈R, if ϕ=(dxdy)α (resp.
Sakander Hayat, Azri Arfan, Asad Khan, Haziq Jamil, Mohammed J. F. Alenazi   +4 more
semanticscholar   +1 more source

One‐Shot Pd(II)‐Catalyzed Multiple C–H Activation Enables Modular Construction of Fluorenylidene Oxindole‐Based Multi(Polycyclic) Aromatic Enes

Chemistry – A European Journal, EarlyView.
A one‐shot Pd(II)‐catalyzed C─H activation strategy enables the rapid conversion of simple linear propiolamides into structurally diverse mono‐, di‐, and tri‐olefin‐bridged MPAEs. This cascade process orchestrates up to six sequential C–H activations in a single operation, providing streamlined access to highly conjugated architectures.
Haiyu Wang, Kouki Sakata, Takuma Sato, Masahiro Terada, Tienan Jin   +4 more
wiley   +1 more source