Ab initio calculations of dilithiopropenes.
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.
Department of Chemistry, University of California, Berkeley, California 94720.
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