Ontology highlight
ABSTRACT:
SUBMITTER: Martinez-Fernandez L
PROVIDER: S-EPMC4325559 | biostudies-literature | 2015 Feb
REPOSITORIES: biostudies-literature
Journal of chemical theory and computation 20150201 2
A synergistic approach combining high-level multiconfigurational static calculations and full-dimensional ab initio surface hopping dynamics has been employed to gain insight into the photochemistry of endoperoxides. Electronic excitation of endoperoxides triggers two competing pathways, cycloreversion and O–O homolysis, that result in the generation of singlet oxygen and oxygen diradical rearrangement products. Our results reveal that cycloreversion or the rupture of the two C–O bonds occurs vi ...[more]