Ab initio structures of allyllithium

Clark, Timothy ; Jemmis, Eluvathingal D. ; Schleyer, Paul V. R. (1978) Ab initio structures of allyllithium Journal of Organometallic Chemistry, 150 (1). pp. 1-6. ISSN 0022-328X

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/S0022-328X(00)85542-4


Complete optimization of classical and nonclassical allyllithium structures at the RHF/STO-3G level with subsequent RHF/4-31G and RHF/6-31G calculations confirms the Cs, bridged species to have the lowest energy. The allyl fragment of this structure is significantly distorted from a planar arrangement in order to enhance bonding between the allyl anion HOMO (on C(1), C(3)) and the lithium p-orbital with axis parallel to C(1)-C(3).

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