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Conformations of Ethane and Propane

Conformations of Ethane and Propane

In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.

Conformations of Butane

Conformations of Butane

Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...

Conformations of Cyclohexane

Conformations of Cyclohexane

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.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...

Conformations of Cycloalkanes

Conformations of Cycloalkanes

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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Related Experiment Video

Updated: May 31, 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

Tensor Train Optimization for Conformational Sampling of Organic Molecules.

Christopher Zurek¹, Ruslan A Mallaev², Alexander C Paul²

¹Institute of Physical Chemistry, RWTH Aachen University, Aachen 52074, Germany.

Journal of Chemical Theory and Computation

|January 22, 2025

Summary

This summary is machine-generated.

We developed TTConf, a novel computational method for exploring molecular conformations. This approach efficiently samples large organic molecules, accelerating discovery in quantum chemistry and drug design.

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Last Updated: May 31, 2025

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Area of Science:

Quantum Chemistry
Computational Chemistry
Molecular Modeling

Background:

Exploring molecular conformations is crucial for predicting molecular properties.
Systematic conformer searches struggle with large organic molecules due to combinatorial complexity.
Accurate conformational sampling is essential for drug discovery and materials science.

Purpose of the Study:

To introduce TTConf, a novel computational approach for efficient conformational sampling.
To address the challenge of conformational space exploration for large organic molecules.
To enable predictive simulations by identifying relevant molecular conformers.

Main Methods:

Utilizing tensor trains for efficient dimensionality reduction of high-dimensional torsion spaces.
Framing conformational search as a global energy minimization task in a dihedral angle grid.
Comparing TTConf performance against state-of-the-art metadynamics-based conformer search (CREST).

Main Results:

TTConf achieves significant acceleration, up to an order of magnitude faster than CREST.
The method maintains comparable accuracy to existing state-of-the-art techniques.
TTConf enables the treatment of larger molecules than typically feasible with metadynamics.

Conclusions:

TTConf offers a computationally efficient and accurate method for conformational sampling.
The approach overcomes limitations of brute-force searches for large organic molecules.
TTConf advances the field of quantum chemistry by enabling more complex molecular simulations.