期刊
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
卷 2020, 期 30, 页码 4743-4749出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejoc.202000725
关键词
Pyran; Aromaticity; Olefin metathesis; Metallacycles; Ruthenium
资金
- Ministerio de Ciencia e Innovacion (MICINN) of Spain [PGC2018-097722-B-I00]
- Universita degli Studi di Napoli [DR_409_2017]
DFT calculations have been performed to compare metathesis of olefin, diene, and arene substrates catalyzed by a 2(nd)generation Ru(SIMes)-based complex. A large screening of modified substrates has been performed with the intention to explore the energetic gaps between acyclically conjugated alkenes and arenes in metathesis processes. The results are analyzed through the effects of conjugation vs. aromaticity, as quantified by the HOMA and NICS aromaticity indices, as well as the effects of non-covalent interactions between coplanar rings and/or any ring with functional groups nearby.
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。
推荐
暂无数据