화학공학소재연구정보센터
Chemical Physics Letters, Vol.674, 6-10, 2017
On the identity of the last known stable radical in X-irradiated sucrose
Identification of radiation-induced radicals in relatively simple molecules is a prerequisite for the understanding of reaction pathways of the radiation chemistry of complex systems. Sucrose presents an additional practical interest as a versatile radiation dosimetric system. In this work, we present a periodic density functional theory study aimed to identify the fourth stable radical species in this carbohydrate. The proposed model is a fragment suspended in the lattice by hydrogen bonds with an unpaired electron at the original C5' carbon of the fructose unit. It requires a double scission of the ring accompanied by substantial chemical and geometric reorganization. (C) 2017 Elsevier B.V. All rights reserved.