Abstract:The structures of the tricyclo[2.2.1.02,6]heptaphosphide trisanion, tricyclo[2.2.1.02,6]heptaphosphane triradical and their carbocyclic analogues have been investigated theoretically at the density functional theory (DFT) (B3LYP/6-31 + G*) level. The existence of negative hyperconjugation in these molecules could be established by natural bond orbital analysis. The weakening of the σ bonds combined with the possibility of the valence-shell expansion at the anionic charge carrying phosphorus atoms in the tricyc… Show more
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