Asset Details
Do you wish to reserve the book?
A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts
Do you wish to request the book?
A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts
2023
Overview
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 applied to investigate the origins of stereoselectivity for propene polymerization promoted by pyridylamido-type nonmetallocene systems. The relationships between the fine tuning of the ligand and the propene stereoregularity were rationalized (e.g., the metallacycle size, chemical nature of the bridge, and substituents at the ortho-position on the aniline moieties). The DFT calculations and %VBur steric maps reproduced the experimental trend: substituents on the bridge and on the ortho-positions of aniline fragments enhance the stereoselectivity. The ASM–NEDA analysis enabled the separation of the steric and electronic effects and revealed how subtle ligand modification may affect the stereoselectivity of the process.
Publisher
MDPI AG,MDPI
