Designing organic molecules as platforms for reversible charge-to-spin conversion with applications in chromophore optimisation and drug discovery

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Published February 20, 2025 | Version v1
Dataset Open

EPR spectra of Nitrobenzene with Lewis bases

Creators

  • 1. ROR icon University of the Basque Country

Description

Electron paramagnetic data for the characterisation of the radical formed upon reaction of nitrobenzene and multiple Lewis bases.

The folder structure is as follows:

Base
├── Concentration
│   ├── Nitrobenzene_Base_molar_ratio
│   │    ├── data.DSC
│   │    ├── data.DTA
│   │    ├── fit.DSC
│   │    └── fit.DTA
│   ├── Nitrobenzene_Base_Chelate_molar_ratio
│   │    ├── data.DSC
│   │    ├── data.DTA
│   │    ├── fit.DSC
│   │    └── fit.DTA
Where 

Base is the employed Lewis base to run the experiment (tBuLi, LDA, NaiPrCp, LiOtBu, NaOtBu, KOtBu, LiHMDS, NaHMDS, KHMKDS)
├──Concentration is the milliMolar concentration of nitrobenzene, 
│   ├── Nitrobenzene_Base_molar_ratio indicates the employed molar ratio between nitrobenzene and base, and 
│   ├── Nitrobenzene_Base_Chelate_molar_ratio, if present, indicates the employed molar ratio between nitrobenzene, base and a ligand (222 Cryptand, 15-Crown-5, 12-Crown-4) used to chelate the alkali metal.

Inside each folder, the raw *.DSC and *.DTA Bruker files are given, and if available, their fit as well.
The filenames contain the power attenuation (dB), modulation amplitude (Gauss) and number of scans used to record the data.

Files

NItrobenzene_EPR.zip

Files (4.7 MB)

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Additional details

Funding

European Commission
RadicalProtON - Designing organic molecules as platforms for reversible charge-to-spin conversion with applications in chromophore optimisation and drug discovery 101116089