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Stability of Substituted Cyclohexanes

Stability of Substituted Cyclohexanes

This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
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Stereoisomerism of Cyclic Compounds

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In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...

Chair Conformation of Cyclohexane

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The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
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Conformations of Cycloalkanes

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Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3 hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...

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Updated: Nov 25, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Ring-Stacking Water Clusters: Morphology and Stabilities.

Liu Yang¹, Hanyang Ji¹, Xiaojie Liu^1,2

¹Center for Quantum Sciences and School of Physics Northeast Normal University Changchun 130117 China.

|March 1, 2019

Summary

This summary is machine-generated.

Researchers explored water clusters with ring stacking using ab initio calculations. The most stable structures featured alternating clockwise-anticlockwise stacking patterns in single rings.

Keywords:

ab initio calculations electronic structure hydrogen bonding perturbation theory weak interactions

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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Published on: August 2, 2012

Area of Science:

Computational chemistry
Molecular modeling
Physical chemistry

Background:

Water clusters are fundamental to understanding hydrogen bonding and molecular interactions.
Ring stacking motifs are prevalent in various chemical and biological systems.
Investigating the stability of these clusters provides insights into intermolecular forces.

Purpose of the Study:

To determine the stable structures and interaction energies of water clusters with ring stacking motifs.
To analyze the influence of stacking patterns (single vs. multi-ring) on cluster stability.
To elucidate the factors governing the relative stability of different water cluster isomers.

Main Methods:

Ab initio calculations were employed to model the electronic structure and energies.
Water clusters were constructed using tetramer, pentamer, and hexamer rings.
Isomers were analyzed based on stacking patterns, including single-ring and multi-ring configurations.

Main Results:

The most stable single-ring-stacking isomers exhibited an alternating clockwise-anticlockwise pattern.
Four-layer single-ring-stacking isomers were less energetically favorable than two-layer multi-ring isomers.
Isomer stability was correlated with hydrogen bond strength and molecular elastic distortions.

Conclusions:

The study identified specific stacking patterns that enhance the stability of water clusters.
Energetic favorability depends on the number of layers and the arrangement of rings.
Hydrogen bonding and molecular strain are key determinants of water cluster stability in these motifs.