Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules
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(π) π-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 decomposi...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
Beilstein-Institut
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4734353/ |