Dipoles affect conformational equilibrium

Electric dipoles are ubiquitous. They affect charge transfer, self-assembly, materials performance, and enzymatic activity. Herein, we demonstrate dipole effects on molecular geometry. An aromatic amide, 5-N-amide derivative of anthranilamide (Aaa), assumes two stable conformations with drastically different dipole moments. In non-polar solvents, Aaa exists predominantly as the conformer with the smaller dipole as nuclear Overhauser effect (NOE) and density-functional theory (DFT) analysis reveal. Increasing medium polarity drives the emergence of the other structure with the larger dipole. Splitting of the NMR signals at low temperature is consistent with capturing the two Aaa conformers upon its aggregation. Analysis employing density-functional theory quantifies the dynamics of the equilibrium between the two conformations and how solvent polarity affects it. This synergy between molecular electric dipoles and medium polarity reveals a paradigm for conformational switching., , , # Data pertinent to manuscript \"Dipoles Affect Conformational Equilibrium\"

[https://doi.org/10.5061/dryad.r4xgxd2p5](https://doi.org/10.5061/dryad.r4xgxd2p5)

## Description of the data and file structure

**Steady-state optical absorption and emission spectra of Aaa.xlsx**

Sheet 1, “Absorption spectra of Aaa,” includes the wavelength in nanometers (*λ* */* nm) and three columns with the molar extinction coefficients for different solvents (*ε*(*solvent*) / M–1 cm–1).

Sheet 2, “Fluorescence spectra of Aaa,” includes the wavelength in nanometers (*λ* */* nm) and three columns with the fluorescence intensities recorded for different solvents (*F*(*solvent*)).

**Pulse-radiolysis spectra of Aaa.xlsx**

This file contains a matrix of two-dimensional data showing change in absorbance, Δ*A*, vs. time at different wavelengths, *λ*, i.e., Δ*A*(*λ*, *t*).

The first column of this spreadsheet includes the timepoints relevant to the ionization pulse   (*time /* s), and the rest of the columns ...,