期刊
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
卷 11, 期 -, 页码 2727-2736出版社
BEILSTEIN-INSTITUT
DOI: 10.3762/bjoc.11.294
关键词
bonding analysis; N-heterocyclic carbenes; Pi-donation
资金
- Deutsche Forschungsgemeinschaft
- DAAD (Deutscher Akademischer Austauschdienst)
Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X -> p(pi) pi-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X -> p(pi) pi-donation while mesoionic carbenes possess the strongest pi-donation.
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