Results 81 to 90 of about 489,454 (164)
QSPR correlations of half-wave reduction potentials of cata-condensed benzenoid hydrocarbons
ARKIVOC, 2006 Jyoti Singh +5 more
doaj +1 more source
Handbook of polycyclic hydrocarbons, Part A: Benzenoid hydrocarbons
Environment International, 1988 openaire +1 more source
Some of the next articles are maybe not open access.
Related searches:
Related searches:
On the Energy of Benzenoid Hydrocarbons
Polycyclic Aromatic Compounds, 2021In chemistry, the energy of a graph is of interest since it can be used to approximate the total π-electron energy of molecules.
A. Jahanbani +2 more
openaire +2 more sources
Szeged Indices of Benzenoid Hydrocarbons
Polycyclic Aromatic Compounds, 1996Abstract The Szeged index (Sz) is a recently proposed structure descriptor based on distances between vertices of the molecular graph. Numerous properties of Sz were previously shown to parallel that of the long-known Wiener index (W). We report explicit combinatorial expressions for Sz of a variety of homologous series of benzenoid hydrocarbons ...
I. Gutmana +4 more
exaly +2 more sources
Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons
The Journal of Physical Chemistry A, 2017The Clar aromatic sextet theory can provide a qualitative description of the dominant modes of cyclic π-electron conjugation in benzenoid molecules and of the relative stability among a series of isomeric benzenoid systems. In a series of nonplanar fully benzenoid hydrocarbons, the predictions of the Clar theory were tested by means of several ...
Marija Antić +2 more
openaire +4 more sources
Benzenoid rings resonance energies and local aromaticity of benzenoid hydrocarbons
Journal of Computational Chemistry, 2018In this article, we consider partitioning of the analytical expression for resonance energy (RE) in smaller benzenoid hydrocarbons, to individual benzenoid rings of polycyclic molecules. The analytical expression for molecular RE, available since 1976, is given by the count of all linearly independent conjugated circuit in all Kekulé structures in a ...
M. Randic
openaire +2 more sources
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning
Chemical Physics Letters, 2023Jiayi Lu, Fengru Zheng
exaly +2 more sources
On the Number of Benzenoid Hydrocarbons
Journal of Chemical Information and Computer Sciences, 2002We present a new algorithm which allows a radical increase in the computer enumeration of benzenoids b(h) with h hexagons. We obtain b(h) up to h = 35. We prove that b(h) approximately const.kappa(h), prove the rigorous bounds 4.789 < or = kappa < or = 5.905, and estimate that kappa = 5.16193016(8).
Markus Vöge +2 more
openaire +2 more sources
Embedding in Benzenoid Hydrocarbons
Journal of Chemical Information and Computer Sciences, 1996Using the embedding scheme and a rule we proposed previously, in this work we discuss common eigenvalues and their degeneracies in benzenoid molecular graphs.
Jun Liu, Yuansheng Jiang
openaire +2 more sources
Mathematical methods in the applied sciences, 2021
In this paper, we determine the efficiency of all commonly occurring eigenvalues‐based topological descriptors for measuring the π‐electronic energy of lower polycyclic aromatic hydrocarbons.
M. Y. H. Malik +3 more
semanticscholar +1 more source
In this paper, we determine the efficiency of all commonly occurring eigenvalues‐based topological descriptors for measuring the π‐electronic energy of lower polycyclic aromatic hydrocarbons.
M. Y. H. Malik +3 more
semanticscholar +1 more source