Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics.
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DOI: 10.1021/acs.jctc.3c00033
Abstract: Intramolecular hydrogen shift reactions in peroxy radicals (RO2• → •QOOH) play key roles in the low-temperature combustion and in the atmospheric chemistry. In the present study, we found that a mild-to-moderate multireference character of a… read more here.
Keywords: peroxy radicals; chemistry; reactions peroxy; multireference ... See more keywords