Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction
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 eff...
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| Main Authors: | , |
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| Format: | Online |
| Language: | Portuguese |
| Published: |
Universidade Estadual de Campinas
2019
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| Subjects: | |
| Online Access: | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144 |
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