Premium
Cover Feature: Pathways to Triplet or Singlet Oxygen during the Dissociation of Alkali Metal Superoxides: Insights by Multireference Calculations of Molecular Model Systems (Chem. Eur. J. 11/2020)
Author(s) -
Zaichenko Aleksandr,
Schröder Daniel,
Janek Jürgen,
Mollenhauer Doreen
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201905469
Subject(s) - alkali metal , chemistry , singlet oxygen , dissociation (chemistry) , singlet state , superoxide , lithium (medication) , photochemistry , oxygen , computational chemistry , inorganic chemistry , excited state , atomic physics , organic chemistry , medicine , physics , enzyme , endocrinology
The triplet and singlet oxygen generation during the dissociation of alkali superoxides has been investigated by multireference calculations. The understanding of the detailed reaction mechanism makes it possible to design strategies to avoid the formation of unwanted singlet oxygen and the related degradation of materials in lithium/oxygen batteries. Qualitatively similar reaction mechanisms have been obtained for the analogous alkali metals sodium and potassium and their superoxide species. More information can be found in the Full Paper by D. Mollenhauer et al. on page 2395.