Cargando…
How metallylenes activate small molecules
We have studied the activation of dihydrogen by metallylenes using relativistic density functional theory (DFT). Our detailed activation strain and Kohn–Sham molecular orbital analyses have quantified the physical factors behind the decreased reactivity of the metallylene on going down Group 14, fro...
Autores principales: | Vermeeren, Pascal, Doppert, Michael T., Bickelhaupt, F. Matthias, Hamlin, Trevor A. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179460/ https://www.ncbi.nlm.nih.gov/pubmed/34163718 http://dx.doi.org/10.1039/d0sc05987k |
Ejemplares similares
-
Chemical reactivity from an activation strain perspective
por: Vermeeren, Pascal, et al.
Publicado: (2021) -
Origin of asynchronicity in Diels–Alder reactions
por: Vermeeren, Pascal, et al.
Publicado: (2021) -
Origin of rate enhancement and asynchronicity in iminium catalyzed Diels–Alder reactions
por: Vermeeren, Pascal, et al.
Publicado: (2020) -
How Ionization Catalyzes Diels‐Alder Reactions
por: Vermeeren, Pascal, et al.
Publicado: (2022) -
How Oriented External Electric Fields Modulate Reactivity
por: Yu, Song, et al.
Publicado: (2021)