Calculating curly arrows from ab initio wavefunctions

Despite being essential to organic chemistry, the curly arrow notation of reaction mechanisms has been treated with suspicion due to its unclear connection with quantum mechanics. Here, the authors show that analysis of wavefunction 'tiles' along a reaction coordinate reveals the electron...

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Autores principales: Yu Liu, Philip Kilby, Terry J. Frankcombe, Timothy W. Schmidt
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2018
Materias:
Q
Acceso en línea:https://doaj.org/article/49882aac2f894212b72b794e03928fe1
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