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Aromatic Hydrocarbon Cations: Structural Overview

Aromatic Hydrocarbon Cations: Structural Overview

Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...

Aromatic Hydrocarbon Anions: Structural Overview

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...

Five-Membered Heterocyclic Aromatic Compounds: Overview

Five-Membered Heterocyclic Aromatic Compounds: Overview

Heterocyclic aromatic compounds are cyclic compounds that are aromatic and have one or more heteroatoms—atoms other than carbon, in the ring. Depending upon the number of atoms present in the ring, they can be either five or six-membered. Examples of five-membered heterocyclic aromatic compounds include pyrrole, furan, thiophene, and imidazole. Pyrrole consists of one nitrogen atom having one lone pair of electrons. Furan and thiophene have one oxygen and one sulfur heteroatom,...

Structure of Conjugated Dienes

Structure of Conjugated Dienes

Introduction
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...

Frost Circles for Different Conjugated Systems

Frost Circles for Different Conjugated Systems

The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.

Cycloalkanes

Cycloalkanes

Cycloalkanes are saturated cyclic hydrocarbons with carbon atoms arranged in the form of rings. They have two fewer hydrogen atoms than the corresponding acyclic alkane; therefore, their general formula is CnH2n. The structural formulas of cycloalkanes are simplified using the line-angle representation. The regular polygons are used to represent the cycloalkane rings, with each side representing a carbon-carbon bond.
The IUPAC nomenclature of cycloalkanes follows similar rules that apply to...

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Related Experiment Video

Updated: Jul 18, 2025

Characterization, Quantification and Compound-specific Isotopic Analysis of Pyrogenic Carbon Using Benzene Polycarboxylic Acids BPCA

Characterization, Quantification and Compound-specific Isotopic Analysis of Pyrogenic Carbon Using Benzene Polycarboxylic Acids BPCA

Published on: May 16, 2016

Connection-Based Zagreb Indices of Polycyclic Aromatic Hydrocarbons Structures.

Muhammad Usman¹, Muhammad Javaid¹

¹Department of Mathematics, School of Science, University of Management and Technology, Lahore, 54770, Pakistan.

Current Organic Synthesis

|August 24, 2023

Summary

This study applies connection number-based Zagreb indices to calculate topological indices for three polycyclic aromatic hydrocarbon structures. These indices help predict chemical properties of Hexa-peri-hexabenzocoronene, Dodeca-benzo-circumcoronene, and Hexa-cata-hexabenzocoronene.

Keywords:

Topological descriptors cheminformatics connection-based Zagreb indices edge partitions molecular graphs polycyclic aromatic hydrocarbons

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On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

Published on: August 5, 2016

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Last Updated: Jul 18, 2025

Characterization, Quantification and Compound-specific Isotopic Analysis of Pyrogenic Carbon Using Benzene Polycarboxylic Acids BPCA

Characterization, Quantification and Compound-specific Isotopic Analysis of Pyrogenic Carbon Using Benzene Polycarboxylic Acids BPCA

Published on: May 16, 2016

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On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

Published on: August 5, 2016

Area of Science:

Mathematical Chemistry
Graph Theory
Chemical Informatics

Background:

Topological indices (TIs) are mathematical formulas used in mathematical chemistry.
TIs predict physical and chemical properties of chemical structures.
Polycyclic Aromatic Hydrocarbons (PAHs) are a key class of chemical structures.

Purpose of the Study:

To investigate the application of connection number-based Zagreb indices.
To calculate TIs for specific PAH structures: Hexa-peri-hexabenzocoronene, Dodeca-benzo-circumcoronene, and Hexa-cata-hexabenzocoronene.

Main Methods:

Representing chemical structures as graphs (V(ϑ), E(ϑ)).
Defining vertex degree (d_ϑ(y)) as the number of adjacent vertices.
Defining connection number (ρ_ϑ(y)) as the number of vertices at distance 2.

Main Results:

Detailed theoretical applications of topological indices were described.
First and second Zagreb connections were obtained.
Modified first, second, third, and fourth Zagreb connection indices were calculated.

Conclusions:

The study successfully calculated various Zagreb connection indices for three distinct PAH structures.
These calculated indices provide valuable data for predicting the properties of these PAHs.