A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts
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DOI: 10.3390/molecules28093768
Abstract: A density functional theory (DFT) study combined with the steric maps of buried volume (%VBur) as molecular descriptors and an energy decomposition analysis through the ASM (activation strain model)–NEDA (natural energy decomposition analysis) approach were… read more here.
Keywords: evaluation steric; steric electronic; computational evaluation; pyridylamido type ... See more keywords