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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| 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 |