Title:    An in-situ study of the thermal decomposition of 2,2′-azobis(2-methylpropionitrile) radical chemistry using a dual mode EPR resonator: data

Citation
Magri G, Barter M, Fletcher-Charles J, et al.  (2022). An in-situ study of the thermal decomposition of 2,2′-azobis(2-methylpropionitrile) radical chemistry using a dual mode EPR resonator: data. Cardiff University. https://doi.org/10.17035/d.2022.0226041954

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2022

Data format: .par, .spc, .opju

Software Required: In order to view the experimental 2D spectra (.par) files, the .spc and the .par must be in the same folder. The software used to view the spectra is called 'Bruker WINEPR' upon loading the .par file. To view the .opju file OriginLab is needed.

Estimated total storage size of dataset: Less than 1 gigabyte

DOI : 10.17035/d.2022.0226041954

DOI URL: http://doi.org/10.17035/d.2022.0226041954

Description

This data set provides the data acquired on a custom-built dual mode EPR resonator used to study the radical chemistry of AIBN thermal decomposition. This resonator enables both simultaneous in situ heating using microwaves and EPR measurements to be performed. The data presented in the .opju file is comprised of variable temperature CW-EPR spectra (x-axis = magnetic field / mT and y-axis = intensity / a.u., named VT), whereby the spectral profile is indicative of a specific radical trapped by a spin trap (PBN or DMPO used in this work), and the double integral of the CW-EPR spectra gives information on the concentration of radical adduct within the solution. We have monitored the radical distribution between conventional and dielectric heating of AIBN in toluene. The y-axis comment states the temperatures at which the spectra were recorded at. These variable temperature EPR spectra have been acquired under aerobic, anaerobic, and partially degassed conditions. Temperature jump data (named T-Jumps) also presented in the .opju file where the x-axis represents time (mins) and the y1-axis temperature (degrees) and y2-axis normalised signal intensity, again data is presented both under conventional and dielectric heating methods with the two spin traps PBN and DMPO. Lastly in the .opju file, (named ESIData), multifrequency dielectric properties of various AIBN/ST/Toluene samples are presented, where the dielectric constant (E1) and dielectric loss (E2) are monitored as a function of microwave frequency (GHz). Within the same data tab, the temperature (degrees) vs. time (mins) profiles (named Gas Flow) are presented as a function of nitrogen gas flow (L/Min), indicating the maximum gas flow needed to achieve an arbitrary desired temperature at the fastest rate. The last of the data provided is present in a .spc file (which needs the corresponding .par file within the WINEPR software to enable visualisation of spectra), where x-axis is again magnetic field (mT) and y-axis (intensity). This data monitored the CW-EPR signal intensity of the AIBN/DMPO/Toluene sample at 75 degrees over a 2 hr timeframe indicating no change in spectral profile.

Research resuls based upon these data are published at https://link.springer.com/article/10.1007/s11164-022-04861-z