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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

A Density Functional Study of Methanol Clusters.

Susan L Boyd¹, Russell J Boyd¹

¹Department of Chemistry, Mount Saint Vincent University, Halifax, N.S. B3M 2J6, Canada, and Department of Chemistry, Dalhousie University, Halifax, N.S. B3H 4J3, Canada.

Journal of Chemical Theory and Computation

|December 3, 2015

Summary

This summary is machine-generated.

Cyclic methanol clusters are more stable than chain structures. Ring clusters of five to six methanol molecules can mimic liquid behavior, with hydrogen-bonding energy stabilizing around 27 kJ/mol.

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Published on: April 12, 2019

Area of Science:

Computational Chemistry
Physical Chemistry
Molecular Modeling

Background:

Understanding the structure and stability of molecular clusters is crucial for comprehending bulk properties.
Methanol clusters provide a model system for studying hydrogen bonding in liquids.

Purpose of the Study:

To investigate the potential energy surfaces of methanol clusters ((CH3OH)n, n = 2-12).
To determine the most stable structures and analyze hydrogen bonding energies.
To assess the cluster size required to mimic liquid behavior.

Main Methods:

Density Functional Theory (DFT) calculations.
Utilized B3LYP functional with 6-31G(d) and higher basis sets.
Explored potential energy surfaces for various cluster sizes.

Main Results:

Cyclic clusters with n hydrogen bonds are more stable than non-cyclic or chain structures.
Hydrogen-bonding energy per molecule in ring clusters converges to approximately 27 kJ/mol for n >= 5.
Vibrational frequencies of cyclic clusters with 5-6 methanol molecules approximate liquid behavior.

Conclusions:

Cyclic structures represent the most stable configurations for methanol clusters.
A cluster size of five to six methanol molecules is sufficient to model liquid-like vibrational properties.
The study provides insights into the self-assembly and energetic properties of hydrogen-bonded systems.