Related Experiment Video
Updated: May 10, 2026

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.
Abstract:
Putative global minima are reported for methanol clusters (CH3OH)n with n ≤ 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H···O bonds.
Related Concept Videos
¹H NMR of Labile Protons: Temporal Resolution
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
Acidity and Basicity of Alcohols and Phenols
Hybridization of Atomic Orbitals I
Structure of Benzene: Molecular Orbital Model
Molecular Models

