A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts

A density functional theory (DFT) study combined with the steric maps of buried volume (%V(Bur)) as molecular descriptors and an energy decomposition analysis through the ASM (activation strain model)–NEDA (natural energy decomposition analysis) approach were applied to investigate the origins of st...

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Detalles Bibliográficos
Autores principales: D’Anania, Olga, De Rosa, Claudio, Talarico, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10180424/
https://www.ncbi.nlm.nih.gov/pubmed/37175175
http://dx.doi.org/10.3390/molecules28093768

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10180424/
https://www.ncbi.nlm.nih.gov/pubmed/37175175
http://dx.doi.org/10.3390/molecules28093768

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