Journal
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
Volume 11, Issue -, Pages 2727-2736Publisher
BEILSTEIN-INSTITUT
DOI: 10.3762/bjoc.11.294
Keywords
bonding analysis; N-heterocyclic carbenes; Pi-donation
Categories
Funding
- Deutsche Forschungsgemeinschaft
- DAAD (Deutscher Akademischer Austauschdienst)
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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.
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