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Updated: Jun 2, 2026

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Dipoles affect conformational equilibrium.

Eli M Espinoza¹, J Omar O'Mari², James B Derr³

¹Department of Chemistry, University of California, Riverside, CA 92521, USA.

Journal of Photochemistry and Photobiology. A, Chemistry

|June 1, 2026

Summary

This summary is machine-generated.

Molecular electric dipoles influence molecular geometry. Aromatic amide (Aaa) switches between two conformations based on solvent polarity, impacting its dipole moment and aggregation behavior.

Keywords:

Conformation Dipole Electret Onsager reaction field Solvation Transition state

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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR

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Temperature-Controlled Assembly and Characterization of a Droplet Interface Bilayer

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Published on: April 19, 2021

Area of Science:

Molecular dynamics and physical chemistry
Organic chemistry and materials science

Background:

Electric dipoles play a crucial role in various chemical and physical processes.
Understanding how molecular dipoles affect structural conformation is essential for materials design and function.

Purpose of the Study:

To investigate the influence of electric dipoles on the molecular geometry of an aromatic amide.
To explore the conformational switching of 5-N-amide derivative of anthranilamide (Aaa) in response to varying medium polarity.

Main Methods:

Utilized nuclear Overhauser effect (NOE) and density-functional theory (DFT) to analyze molecular conformations.
Employed NMR spectroscopy at low temperatures to observe aggregated conformers.
Quantified conformational equilibrium dynamics using DFT calculations.

Main Results:

Aromatic amide (Aaa) exhibits two stable conformations with distinct dipole moments.
In non-polar solvents, the conformer with a smaller dipole moment predominates.
Increasing solvent polarity induces the formation of the conformer with a larger dipole moment.
NMR signal splitting at low temperatures indicates the presence of aggregated conformers.

Conclusions:

Solvent polarity is a key factor in controlling the conformational equilibrium of molecules with significant electric dipoles.
The observed conformational switching driven by electric dipoles and medium polarity offers a new paradigm for molecular design.
This study highlights the interplay between intrinsic molecular properties and the surrounding environment in dictating molecular structure and behavior.