Abstract
The coordination and electron configuration of radialene complexes CpM(C2nH2n) (n = 3, 4) are investigated. For M = Sc, Ti, Fe, Co, Ni, the ground states of CpM(C2nH2n) are low-spin states (singlet or doublet), while for M = V, Cr, Mn, the ground states are high-spin states (triplet or quartet). For M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, [3]radialene in the ground states of CpM(C6H6) are ŋ6-, ŋ6-, ŋ6-, ŋ4-, ŋ4-, ŋ4-, ŋ4-, and ŋ2-coordinated; and [4]radialene in the ground states of CpM(C8H8) are ŋ8-, ŋ8-, ŋ6-, ŋ4-, ŋ4-, ŋ4-, ŋ4-, and ŋ2-coordinated, respectively. Between metal atom and radialene in CpM(C2nH2n), the metal-alkene interactions, which are caused by the exocyclic CC π-bonds that donate the lone pair electrons to the empty d-orbitals of metal atom, are dominant and fundamental. Besides, the special π-backbonding metal-aromatic interactions, which is overlapped by the lone pair on metal atom and the empty 2π-aromatic orbital on the cyclic C3 or C4 ring of [n]radialenes, may also exist in some ground states of CpM(C2nH2n) complexes.
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