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Related Experiment Video

Updated: Apr 11, 2026

Spatial Separation of Molecular Conformers and Clusters
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CH3OH⋯(H2O)n [n = 1-4] clusters in external electric fields.

Nalini D Gurav1, Anant D Kulkarni2, Shridhar P Gejji3

  • 1Department of Physics, Savitribai Phule Pune University, Pune 411007, Maharashtra, India.

The Journal of Chemical Physics
|June 8, 2015
PubMed
Summary

Electric fields alter methanol-water clusters, enhancing dipole moments and changing hydrogen bonds. Beyond a threshold, the cluster breaks down, with unique O-H vibrations appearing in IR spectra.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Molecular spectroscopy

Background:

  • Hydrogen-bonded molecular clusters are crucial in chemical and biological systems.
  • External electric fields can significantly influence molecular interactions and cooperativity within clusters.

Purpose of the Study:

  • To investigate the response of methanol-water clusters (CH3OH⋯(H2O)n, n=1-4) to external electric fields.
  • To understand how electric fields affect hydrogen bonding, cluster stability, and vibrational properties.

Main Methods:

  • Utilized the M06-2X hybrid functional and 6-311++G(2d,2p) basis set for computational modeling.
  • Simulated methanol-water clusters under varying electric field strengths.

Main Results:

  • Methanol favorably bonds with water up to a threshold electric field.
  • Beyond the threshold, the HOMO-LUMO energy gap collapses, leading to cluster breakdown.
  • Electric fields elongate clusters, enhance dipole moments, and shift molecular electrostatic potentials.
  • Exotic O-H vibration bands appear in IR spectra (1880-2510 cm⁻¹) at threshold fields, distinct from zero-field bands (~3300-3900 cm⁻¹).

Conclusions:

  • External electric fields critically impact hydrogen bonding and stability in methanol-water clusters.
  • A threshold electric field exists, beyond which cluster integrity is lost.
  • The study reveals field-induced alterations in vibrational spectra, offering insights into cluster dynamics.