Data from: Dipoles affect conformational equilibrium
Data files
May 02, 2025 version files 12.91 MB
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Proton_NMR_spectra_of_Aaa.xlsx
9.64 MB
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Pulse-radiolysis_spectra_of_Aaa.xlsx
3.23 MB
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README.md
1.89 KB
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Steady-state_optical_absorption_and_emission_spectra_of_Aaa.xlsx
38.64 KB
Abstract
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.
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, ΔA, vs. time at different wavelengths, λ, i.e., ΔA(λ, t).
The first column of this spreadsheet includes the timepoints relevant to the ionization pulse (time / s), and the rest of the columns include at each of these timepoints recorded at different wavelengths (ΔA(*λ *nm)).
Proton NMR spectra of Aaa.xlsx
Sheet 1, “Proton NMR spectra (CDCl3),” includes the 1H NMR spectra of Aaa in CDCl3 recorded at different temperatures. Each spectrum is introduced as two columns: (δ / ppm (temperature °C)) containing the abscissa (x-axis) ppm values and (temperature °C) containing the ordinate (y-axis) spectral intensities values recorded at the indicated temperature.
Sheet 2, “Proton NMR spectra (CD3CN),” includes the 1H NMR spectra of Aaa in CD3CN recorded at different temperatures. Each spectrum is introduced as two columns: (δ / ppm (temperature °C)) containing the abscissa (x-axis) ppm values and (temperature °C) containing the ordinate (y-axis) spectral intensities values recorded at the indicated temperature.