From Lithium and Sodium Superoxides to Singlet-Oxygen - Insights into the Mechanism of Dissociation Using SHARC-MD.

ABSTRACT: The formation of highly reactive singlet oxygen from alkaline superoxides presents an important reactivity of this component class. Investigations of the reaction paths such as disproportionation of LiO₂ and NaO₂ have been presented. Furthermore, the dissociation of these superoxide systems have been discussed as an alternative reaction channel that also allows the formation of singlet oxygen. Here, we present a fundamental study of the electronic nature and dissociation behaviour of the alkali superoxides. The molecular systems were calculated at the CASSCF/CASPT2-level of theory. We determined the minimum energy crossing points along the dissociation required to form triplet oxygen ³O₂ and singlet oxygen ¹O₂. Building on t

SUBMITTER: Pietruschka DS 

PROVIDER: S-EPMC11614374 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature