Resumo
The quantum tunneling rate and tunneling correction factor for selenoxide elimination reactions were calculated by an ab initio and analytical method, using the IRC curves and an inverse Morse potential. The results had very good agreement with the experimental reaction rates and kinetic isotope effects.
Referências
BELL, Ronald Percy. The tunnel effect in chemistry. Springer, 2013.
REICH, Hans J. et al. Syn elimination of alkyl selenoxides. Side reactions involving selenenic acids. Structural and solvent effects of rates. The Journal of Organic Chemistry, v. 43, n. 9, p. 1697-1705, 1978.
REICH, Hans J. et al. Syn elimination of alkyl selenoxides. Side reactions involving selenenic acids. Structural and solvent effects of rates. The Journal of Organic Chemistry, v. 43, n. 9, p. 1697-1705, 1978.
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