Theoretical Study of the Gas-Phase Thermolysis Reaction of 3,6-Dimethyl-1,2,4,5-tetroxane. Methyl and Axial-Equatorial Substitution Effects

Alexander G. Bordón,Andrea N. Pila,Mariela I. Profeta,Jorge M. Romero, Lilian C. Jorge,Nelly Lidia Jorge,Claro Ignacio Sainz-Díaz,André Grand,Alfonso Hernández-Laguna

Journal of Molecular Modeling（2019）

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关键词

6-dimethyl-1,5-tetroxane,Methyl position isomers,Gas-phase thermolysis reaction,DFT,Potential energy surfaces,Reaction mechanisms,Methyl substitution effect

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