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Spectroscopic characterization of sapogenin azobenzene molecular switches

Version 1.0

Czajkowska-Szczykowska, Dorota; Dračínský Martin, 2026, "Spectroscopic characterization of sapogenin azobenzene molecular switches", https://doi.org/10.18150/9IBACO, RepOD, V1

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Description

This dataset contains primary data from the spectroscopic characterization of a series of newly synthesized steroidal molecular switches. The provided archive is organized into distinct sections to facilitate data access and reuse:

1. NMR Kinetics (Thermal Z-to-E Isomerization): This section includes both raw and processed NMR (500 MHz Bruker NEO) data utilized to monitor the kinetics of the thermal Z-to-E isomerization process. The measurements were conducted in benzene at 333 K. The raw data is exported in the standard Bruker directory structure (including FID files and acquisition parameters), alongside the corresponding processed data files.

2. UV-Vis Spectroscopy: This section contains ultraviolet-visible (UV-Vis) spectroscopy data, provided specifically as plots with absorption data, supporting the photochemical and physicochemical analysis of the investigated molecular switches.

3. Variable-temperature Z-to-E thermal isomerization and photoisomerization: This section includes variable-temperature 1H NMR kinetic datasets and derived first-order plots (ln (crel) vs. t) for the thermal Z-to-E isomerization of compounds 5b and 5c in the dark at 45, 55, and 65 °C in CDCl3. Additionally, it contains 1H NMR monitoring data tracking the relative Z-isomer concentration (crel) as a function of irradiation time under 365 nm light.

4. NMR Characterization Spectra: This section comprises the standard 1H and 13C NMR (Bruker Ultrashield Plus 400) spectra for all synthesized steroidal molecular switches. These datasets include the raw instrument files (standard Bruker format) used for the structural elucidation, characterization, and purity confirmation of the final compounds.

Subject
Chemistry
Keyword

steroids, sapogenins, azobenzene, molecular switches, steroidy, sapogeniny, azobenzen, przełączniki molekularne

CC BY - Creative Commons Attribution 4.0 CC BY - Creative Commons Attribution 4.0

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NMR_kinetics_and_UV_vis_for_JOC.zip
ZIP Archive - 28.3 MB - Oct 21, 2026 - 0 Downloads
MD5: edbc952444213c008a3a479d9cf4004a
License: CC BY - Creative Commons Attribution 4.0
The zip file contains two folders: 1) NMR kinetics, which includes raw and processed data for the thermal Z-to-E isomerization in benzene at 333K, and 2) UV-vis, which includes the plots with absorption data.
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DATA_NMR_CDCl3_for_JOC2.zip
ZIP Archive - 92.4 MB - Oct 21, 2026 - 0 Downloads
MD5: d50e43d52747cfbf3180df35dc621e7c
License: CC BY - Creative Commons Attribution 4.0
Raw and processed NMR data concerning the irradiation experiments at 365 nm and variable-temperature thermal relaxation processes of compounds 5b and 5c in chloroform-d.
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400_MHz_raw_data.zip
ZIP Archive - 10.2 MB - Oct 21, 2026 - 0 Downloads
MD5: 3d47bdb4362ec5392d79932355fa5fbe
License: CC BY - Creative Commons Attribution 4.0
Raw data of 1H and 13C NMR spectra for a series of synthesized steroidal molecular switches
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