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Updated: May 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected

Sergey Kazachenko¹, Satya Bulusu, Ajit J Thakkar

¹Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada.

The Journal of Chemical Physics

|June 21, 2013

Summary

Researchers identified stable structures for methanol clusters up to n=15. These methanol clusters feature ring-like arrangements and are stabilized by C-H···O bonds, offering insights into molecular self-assembly.

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Last Updated: May 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

Computational Chemistry
Physical Chemistry
Materials Science

Background:

Understanding the self-assembly of small molecules is crucial for various chemical and physical processes.
Methanol clusters exhibit complex structures influenced by intermolecular forces.

Purpose of the Study:

To predict and characterize the global minimum energy structures of methanol clusters (CH3OH)n for n up to 15.
To investigate recurring structural motifs and stabilizing interactions within these clusters.

Main Methods:

Global optimization using three intermolecular potential energy models.
Local optimization and single-point energy calculations employing two dispersion-corrected density functional theory (DFT) variants.
Analysis of structural motifs and non-covalent interactions.

Main Results:

Identified putative global minima for methanol clusters (CH3OH)n, n ≤ 15.
Observed recurring structural motifs such as folded/twisted rings, branched rings, and stacked rings.
Determined that weak C-H···O bonds play a significant role in stabilizing larger methanol cluster structures.

Conclusions:

The study provides a comprehensive set of stable structures for methanol clusters.
The findings highlight the importance of non-covalent interactions, particularly C-H···O bonds, in dictating cluster geometry and stability.
This work contributes to the fundamental understanding of molecular self-assembly and the properties of hydrogen-bonded systems.