Chemical graph theory andn-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons

2007 ◽  
Vol 28 (10) ◽  
pp. 1625-1633 ◽  
Author(s):  
Marcos Mandado ◽  
María J. González-Moa ◽  
Ricardo A. Mosquera
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Graph Theory ◽  
Aromatic Hydrocarbons ◽  
Electron Delocalization ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Polycyclic Aromatic ◽  
Electron Delocalization Indices

scholarly journals Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons

2021 ◽  
Vol 12 (39) ◽  
pp. 13092-13100
Author(s):  
Albert Artigas ◽  
Denis Hagebaum-Reignier ◽  
Yannick Carissan ◽  
Yoann Coquerel
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbons ◽  
Van Der Waals ◽  
Electron Delocalization ◽  
Magnetic Shielding ◽  
Contour Maps ◽  
Polycyclic Aromatic

Electron delocalization in contorted polycyclic aromatic hydrocarbon (PAH) molecules was examined through 3D isotropic magnetic shielding (IMS) contour maps built around the molecules using pseudo-van der Waals surfaces.

Electron delocalization and electron density of small polycyclic aromatic hydrocarbons in singlet excited states

2016 ◽  
Vol 18 (17) ◽  
pp. 11792-11799 ◽  
Author(s):  
Mar Estévez-Fregoso ◽  
Jesús Hernández-Trujillo
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electron Density ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Electron Delocalization ◽  
Excitation Energies ◽  
Polycyclic Aromatic

Electron delocalization allows us to study the similarity and aromaticity of PAHs in excited states, and can be correlated with the excitation energies.

scholarly journals The expected values of Sombor indices in random hexagonal chains, phenylene chains and Sombor indices of some chemical graphs

2021 ◽  
Author(s):  
Xiaona Fang ◽  
Lihua You ◽  
Hechao Liu
Keyword(s):  
Graph Theory ◽  
Aromatic Compounds ◽  
Polycyclic Aromatic Compounds ◽  
Carbon Nanocones ◽  
Chemical Graph ◽  
Benzenoid System ◽  
Chemical Graph Theory ◽  
Chemical Graphs ◽  
Polycyclic Aromatic ◽  
Expected Values

Hexagonal chains are a special class of catacondensed benzenoid system and phenylene chains are a class of polycyclic aromatic compounds. Recently, A family of Sombor indices was introduced by Gutman in the chemical graph theory. It had been examined that these indices may be successfully applied on modeling thermodynamic properties of compounds. In this paper, we study the expected values of the Sombor indices in random hexagonal chains, phenylene chains, and consider the Sombor indices of some chemical graphs such as graphene, coronoid systems and carbon nanocones.

Designing high-voltage carbonyl-containing polycyclic aromatic hydrocarbon cathode materials for Li-ion batteries guided by Clar's theory

2015 ◽  
Vol 3 (37) ◽  
pp. 19137-19143 ◽  
Author(s):  
Dihua Wu ◽  
Zhaojun Xie ◽  
Zhen Zhou ◽  
Panwen Shen ◽  
Zhongfang Chen
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
High Voltage ◽  
Aromatic Hydrocarbons ◽  
Cathode Materials ◽  
Electron Delocalization ◽  
Li Ion Batteries ◽  
Polycyclic Aromatic ◽  
Li Ion

We examined the correlation between the electron delocalization (aromaticity) and the lithiation voltage of carbonyl-containing polycyclic aromatic hydrocarbons by computations.

scholarly journals Schultz and Modified Schultz Polynomials of Coronene Polycyclic Aromatic Hydrocarbons

2014 ◽  
Vol 32 ◽  
pp. 1-10
Author(s):  
Mohammad Reza Farahani
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Graph Theory ◽  
Shortest Path ◽  
Aromatic Hydrocarbons ◽  
Connected Graph ◽  
Molecular Graph ◽  
Hydrocarbon Molecule ◽  
Polycyclic Aromatic ◽  
Hosoya Polynomial ◽  
Simple Connected Graph

Let G = (V;E) be a simple connected graph. The sets of vertices and edges of G are denoted byV = V(G) and E = E(G), respectively. In such a simple molecular graph, vertices represent atoms andedges represent bonds. The distance between the vertices u and v in V(G) of graph G is the number ofedges in a shortest path connecting them, we denote by d(u,v). In graph theory, we have manyinvariant polynomials for a graph G. In this research, we computing the Schultz polynomial, ModifiedSchultz polynomial, Hosoya polynomial and their topological indices of a Hydrocarbon molecule, thatwe call “Coronene Polycyclic Aromatic Hydrocarbons”.

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