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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| 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 |