Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels–Alder Reaction

[Image: see text] The prototype Diels–Alder (DA) reaction between butadiene and ethene (system 1) and the DA reaction involving 1-methoxy-butadiene and cyano-ethylene (system 2) are investigated with an explicit-time-dependent Density Functional Theory approach. Bond orders and atomic net charges ob...

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Detalles Bibliográficos
Autores principales: Acocella, Angela, Marforio, Tainah D., Calvaresi, Matteo, Bottoni, Andrea, Zerbetto, Francesco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7997368/
https://www.ncbi.nlm.nih.gov/pubmed/32091885
http://dx.doi.org/10.1021/acs.jctc.9b00690

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7997368/
https://www.ncbi.nlm.nih.gov/pubmed/32091885
http://dx.doi.org/10.1021/acs.jctc.9b00690

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