Free-Radical Reaction Routes in  -Irradiated β-D-Fructose

Abagyan, G. V.; Apresyan, A.

doi:10.1023/b:hiec.0000048233.75181.1e

Cited by 2 publications

(1 citation statement)

References 3 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although this list does not exhaustively comprise all possible combinations of these modifications, they represent the most obvious choices based on (chemical) intuition and an initial screening of the experimental hyperfine principal directions (see later). Some of the models were based on the suggestions made in refs and . A complete examination of all conformational degrees of freedom of any radical model is beyond the scope of this work.…”

Section: Computational Detailsmentioning

confidence: 99%

Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals

et al. 2010

View full text Add to dashboard Cite

Stable free radical formation in fructose single crystals X-irradiated at room temperature was investigated using Q-band electron paramagnetic resonance (EPR), electron nuclear double resonance (ENDOR), and ENDOR induced EPR (EIE) techniques. ENDOR angular variations in the three main crystallographic planes allowed an unambiguous determination of 12 proton HFC tensors. From the EIE studies, these hyperfine interactions were assigned to six different radical species, labeled F1-F6. Two of the radicals (F1 and F2) were studied previously by Vanhaelewyn et al. [Vanhaelewyn, G. C. A. M.; Pauwels, E.; Callens, F. J.; Waroquier, M.; Sagstuen, E.; Matthys, P. J. Phys. Chem. A 2006, 110, 2147.] and Tarpan et al. [Tarpan, M. A.; Vrielinck, H.; De Cooman, H.; Callens, F. J. J. Phys. Chem. A 2009, 113, 7994.]. The other four radicals are reported here for the first time and periodic density functional theory (DFT) calculations were used to aid their structural identification. For the radical F3 a C3 carbon centered radical with a carbonyl group at the C4 position is proposed. The close similarity in HFC tensors suggests that F4 and F5 originate from the same type of radical stabilized in two slightly different conformations. For these radicals a C2 carbon centered radical model with a carbonyl group situated at the C3 position is proposed. A rather exotic C2 centered radical model is proposed for F6.

show abstract

Section: Computational Detailsmentioning

confidence: 99%