Gas- and liquid-phase ozonolysis of ethylene, butadiene, and perfluoro-olefins: solvation and the cage effect

Quantum-chemical calculations were performed for the primary step of ozonolysis reaction of different olefins: ethylene, 1,3-butadiene, 1,1,2,2-tetrafluoroethylene, 1,1,2,3,3,3-hexafluoropropylene using B2PLYP functional (basis sets are: aug-cc-pVDZ and aug-cc-pVTZ) and M06-2x functional (6–311++G**...

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Veröffentlicht in:	Monatshefte für Chemie 2022-08, Vol.153 (7-8), p.609-621
Hauptverfasser:	Krisyuk, Boris E., Mayorov, Alexey V., Mamin, Eldar A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation energy Alkenes Analytical Chemistry Butadiene Cages Carbon tetrachloride Chemistry Chemistry and Materials Science Chemistry/Food Science Continuum modeling Enthalpy Entropy of activation Ethylene Inorganic Chemistry Liquid phases Organic Chemistry Original Paper Physical Chemistry Potential energy Quantum chemistry Rate constants Solvation Solvents Tetrachloroethylene Theoretical and Computational Chemistry
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