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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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.
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.
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