Ab initio calculations of dilithiopropenes
- 1 June 1982
- journal article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 79 (12) , 3922-3926
- https://doi.org/10.1073/pnas.79.12.3922
Abstract
Ab initio molecular orbital calculations with the 3-21G basis set show the most stable dilithiopropene structure to be the di-pi lithium-bridged structure VI of 1,3-dilithiopropene. This structure is most simply regarded as an ion triplet of two lithium cations and a propenylidene dianion.Keywords
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