Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene

摘要

Recently, Hirao and coworkers have reported the synthesis of cyclopentadienyl iron complexes of sumanene. From their experimental works, it was found that the concave-bound cyclopentadienyl iron complex of sumanene was only obtained in the crystal prepared. Conversely, theoretical calculations showed the convex-bound cyclopentadienyl iron complex of sumanene was relatively stable than the concave-bound one. Thus, there is a confliction between the experimental and theoretical research results. To solve this problem, the density functional theory calculations were carried out for the several types of cyclopentadienyl iron complexes with/without AlCl 4- ion. These calculations suggest that AlCl 4- ion plays an important role for the stabilization of the concave-bound cyclopentadienyl iron complex of sumanene.