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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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Bibliographic Details
Main Authors: Porto, Caio, Morgon, Nelson
Format: Online
Language:Portuguese
Published: Universidade Estadual de Campinas 2019
Subjects:
DFT
Tunneling
Selenoxide
Online Access:https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2144
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