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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| Format: | Online |
| Language: | Portuguese |
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Universidade Estadual de Campinas
2019
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| Online Access: | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144 |
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| _version_ | 1864358998537404416 |
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| author | Porto, Caio Morgon, Nelson |
| author_facet | Porto, Caio Morgon, Nelson |
| author_sort | Porto, Caio |
| collection | Portal de Eventos Científicos da UNICAMP |
| container_reference | Revista dos Trabalhos de Iniciação Científica da UNICAMP; n. 27 (2019): Congresso de Iniciação Científica UNICAMP; 1-1 |
| description | 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. |
| first_indexed | 2025-10-08T13:56:30Z |
| format | Online |
| id | ojs-article-2144 |
| institution | Universidade Estadual de Campinas |
| issn | 2596-1969 |
| language | por |
| last_indexed | 2025-10-08T13:56:30Z |
| publishDate | 2019 |
| publisher | Universidade Estadual de Campinas |
| record_format | ojs |
| spelling | ojs-article-21442025-09-26T14:39:16Z Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction Porto, Caio Morgon, Nelson DFT Tunneling Selenoxide 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. Universidade Estadual de Campinas 2019-11-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Artigo de convidado application/pdf https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144 10.20396/revpibic2720192144 Revista dos Trabalhos de Iniciação Científica da UNICAMP; n. 27 (2019): Congresso de Iniciação Científica UNICAMP; 1-1 2596-1969 por https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144/2202 Copyright (c) 2019 Revista dos Trabalhos de Iniciação Científica da UNICAMP http://creativecommons.org/licenses/by/4.0 |
| spellingShingle | Porto, Caio Morgon, Nelson DFT Tunneling Selenoxide Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| title | Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| title_full | Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| title_fullStr | Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| title_full_unstemmed | Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| title_short | Ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| title_sort | ab initio and analytic determination of quantum tunneling rates of selenoxide elimination reaction |
| topic | DFT Tunneling Selenoxide |
| url | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144 |
| work_keys_str_mv | AT portocaio abinitioandanalyticdeterminationofquantumtunnelingratesofselenoxideeliminationreaction AT morgonnelson abinitioandanalyticdeterminationofquantumtunnelingratesofselenoxideeliminationreaction |
