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A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile
A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. Our results indicate t...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033414/ https://www.ncbi.nlm.nih.gov/pubmed/35480900 http://dx.doi.org/10.1039/d1ra01649k |