n. 27 (2019), Resumos
n. 27 (2019)

Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction

Resumos
Publicado 2019-11-30
Caio Porto
Universidade Estadual de Campinas
Nelson Morgon
Universidade Estadual de Campinas
https://orcid.org/0000-0002-8349-8179
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Palavras-chave

DFT
Tunneling
Selenoxide

Como Citar

PORTO, Caio; MORGON, Nelson. Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction. Revista dos Trabalhos de Iniciação Científica da UNICAMP, Campinas, SP, n. 27, p. 1–1, 2019. DOI: 10.20396/revpibic2720192144. Disponível em: https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144. Acesso em: 18 mar. 2026.
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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.

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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.
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