Molecular orbital and topological electron density study of n → π* interactions: amides and thioamides cases

The n → π* interactions were studied in amides and thioamides systems models, through the analysis of the electron density topology along with the Natural Bonding Orbital (NBO) approach. The effect of the dispersion terms was assessed using different DFT functionals. The NBO, independent gradient mo...

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Detalles Bibliográficos
Autores principales: Briceño-Vargas, Flor María, Quesadas-Rojas, Mariana, Mirón-López, Gumersindo, Cáceres-Castillo, David, Carballo, Rubén M., Mena-Rejón, Gonzalo J., Quijano-Quiñones, Ramiro F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10600513/
https://www.ncbi.nlm.nih.gov/pubmed/37901275
http://dx.doi.org/10.1039/d3ra06038a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10600513/
https://www.ncbi.nlm.nih.gov/pubmed/37901275
http://dx.doi.org/10.1039/d3ra06038a

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