Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions

In this manuscript, we use the primary source of geometrical information, i.e., Cambridge Structural Database (CSD), combined with density functional theory (DFT) calculations (PBE0-D3/def2-TZVP level of theory) to demonstrate the relevance of π-hole interactions in para-nitro substituted pyridine-1...

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Detalles Bibliográficos
Autores principales: Galmés, Bartomeu, Franconetti, Antonio, Frontera, Antonio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6678756/
https://www.ncbi.nlm.nih.gov/pubmed/31336936
http://dx.doi.org/10.3390/ijms20143440

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6678756/
https://www.ncbi.nlm.nih.gov/pubmed/31336936
http://dx.doi.org/10.3390/ijms20143440

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