Correlation between bond dissociation energies and spin distribution for the radicals of ethers: A DFT study was written by Przybylak, Katarzyna R.;Cronin, Mark T. D.. And the article was included in Journal of Molecular Structure: THEOCHEM in 2010.SDS of cas: 126-39-6 This article mentions the following:
The bond dissociation energy (BDE) of the C-H bond at the α-position of 43 ethers was examined in terms of the ability of the ether to form peroxide. D. functional theory (DFT) calculations, based on the B3LYP level, were performed to determine essential factors governing the thermochem. stabilization of the radicals. Anal. of the structural properties of the radical species suggested that hyperconjugation, resonance stabilization and ring strain are the main features responsible for thermochem. stability. These effects are well reflected in the spin distribution in the radical species, which assists in the understanding of the trend of BDEs for the ethers. A good correlation was obtained between BDE and spin distribution for the whole set of ethers. Improved correlations were obtained by splitting the data set into subcategories based on structural properties, i.e. saturated acyclic ethers, polyethers and 5-membered cyclic ethers. In the experiment, the researchers used many compounds, for example, 2-Ethyl-2-methyl-1,3-dioxolane (cas: 126-39-6SDS of cas: 126-39-6).
2-Ethyl-2-methyl-1,3-dioxolane (cas: 126-39-6) belongs to dioxole derivatives. Dioxoles, particularly fluorinated dioxoles, are used as co-monomers to make polymers that find use in forming protective coatings for chemical resistance. Although benzodioxole is not particularly important, many related compounds containing the methylenedioxyphenyl group are bioactive, and thus are found in pesticides and pharmaceuticals.SDS of cas: 126-39-6
Referemce:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem