Performance of the VBSCF method for pericyclic and π bond shift reactions
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DOI: 10.1002/jcc.25729
Abstract: The performance of the valence bond self‐consistent field (VBSCF) method was investigated in this paper by predicting the activation barriers and reaction energies in pericyclic and π bond shift reactions for hydrocarbons. The benchmarking set… read more here.
Keywords: bond; shift reactions; vbscf method; bond shift ... See more keywords
Pressure-Dependent Rate Rules for the Intramolecular H-Shift Reactions of Hydroperoxy-Alkenyl-Peroxy Radicals in Low Temperature
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DOI: 10.1021/acs.energyfuels.9b00326
Abstract: The intramolecular H-shift reactions of hydroperoxy-alkenyl-peroxy radicals are one of the key reaction classes in low-temperature combustion for alkenes. Depending on the types of carbons from which the hydrogen atoms are transferred and ring size… read more here.
Keywords: hydroperoxy alkenyl; shift reactions; reactions hydroperoxy; intramolecular shift ... See more keywords
Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
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