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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.
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Carbocations

Carbocations

Carbocations are one of the reaction intermediates formed during several nucleophilic substitutions or elimination reactions. A carbocation is an electron-deficient species with the central carbon atom having six electrons and three bonded atoms. The central carbon in a carbocation is sp2 hybridized with trigonal planar geometry. It has an empty p orbital perpendicular to the plane of the structure that can accept electrons. Thus, carbocations act as strong electrophiles and may react with any...

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.
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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.
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Prochirality

Prochirality

The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...

Radicals: Electronic Structure and Geometry

Radicals: Electronic Structure and Geometry

This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
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Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units

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Published on: September 18, 2016

Ab initio characterization of C(6).

H Massó¹, M L Senent

¹Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 121, Madrid 28006, Spain.

The Journal of Physical Chemistry. A

|November 6, 2009

Summary

This summary is machine-generated.

Ab initio calculations confirm nine isomers of carbon-6 (C6), with stable linear and cyclic structures identified. This study refines understanding of C6 electronic states and properties.

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

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Published on: May 16, 2016

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Carbon clusters, particularly C6, are fundamental building blocks in various chemical and physical processes.
Understanding the structural and electronic properties of C6 is crucial for predicting its behavior in different environments.
Previous studies have suggested the existence of multiple C6 isomers, but their relative stabilities and spectroscopic properties require further elucidation.

Purpose of the Study:

To determine the structural and spectroscopic parameters of carbon-6 (C6) using advanced computational methods.
To confirm the existence and identify the most stable isomers of C6.
To investigate the electronic ground states and potential energy surfaces of C6 isomers.

Main Methods:

Ab initio calculations were employed to explore the potential energy surfaces of C6.
Complete Active Space Self-Consistent Field (CASSCF) and CASPT2 methods were utilized for accurate electronic structure determination.
The ANO-L C[4s3p2d1f] basis set was used for calculations.

Main Results:

Nine distinct isomers of C6 were identified through ab initio calculations.
The linear triplet (X(3)Sigma(g)(-)) and a distorted cyclic singlet (X(1)A(1)') isomers were found to possess high stability.
Minimum energy geometries and excitation energies for 19 electronic states were computed, along with electron affinity (3.97 eV) and ionization potential (9.73 eV).

Conclusions:

The study confirms the existence of nine C6 isomers, providing detailed structural and spectroscopic data.
The findings highlight the significant influence of correlation energy on isomer stability.
A new assignment for electronic spectrum transitions involving high-energy symmetry states of C6 is proposed.