4.2 Article

H-Bonding leading to latent initiators for olefin metathesis polymerization

期刊

FARADAY DISCUSSIONS
卷 244, 期 -, 页码 252-268

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d2fd00163b

关键词

-

向作者/读者索取更多资源

Ruthenium-NHC based catalysts with chelated iminium ligand were studied using Density Functional Theory calculations to understand the reaction mechanism of dicyclopentadiene polymerization at different temperatures. The importance of geometrical and electronic features, as well as non-covalent interactions, especially H-bonds, were investigated. This computational study aims to facilitate future research on new generations of latent initiators for olefin metathesis polymerization using Non-Covalent Interaction plots as a characterization tool for H-bonds.
Ruthenium-NHC based catalysts, with a chelated iminium ligand trans to the N-heterocyclic carbene (NHC) ligand, that polymerize dicyclopentadiene (DCPD) at different temperatures are monitored using Density Functional Theory calculations to unveil the reaction mechanism, and subsequently how important are the geometrical and electronic features vs. the non-covalent interactions in between. The balance is very fragile and H-bonds are fundamental to explain the different behaviour of latent catalysts. This computational study aims to facilitate future studies of new generations of latent initiators for olefin metathesis polymerization, with the 3D and mainly the 2D Non-Covalent Interaction plots the characterization tool for H-bonds.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.2
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据