Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 58, Issue 5, Pages 1397-1401Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201812555
Keywords
DFT calculations; hyperconjugation; long C-C bond; NBO; o-carborane
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Funding
- National Natural Science Foundation of China [21771048, 21472032]
- Zhejiang Provincial Natural Science Foundation [LY17B010002]
- China Postdoctoral Science Foundation [2018M630663]
- DFG [INST 184/157-1 FUGG]
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The synthesis of a series of 1,2-diamino-o-carboranes (1-4) is reported. The molecular structures of these diamino-o-carboranes are remarkable as the inner-cluster C-C bonds are all ultra-long (162.7-193.1 pm) and vary substantially with small variations in the substituents. The results of quantum mechanical investigations suggest that the origin of the bond elongation is significant in-plane negative hyperconjugation of lone pairs of the nitrogen substituents with the sigma* orbitals of the C-C bonds in o-carboranes.
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