Gas-Phase Identity Nuceophilic Substitution Reactions of Cyclopentadienyl Halides

초록

The gas phase identity nuceophilic substitution reactions of cyclopentadienyl halide anions (X=F, Cl, Br) with cyclopentadienyl halides are investigated at the B3LYP/6-311G**, MP2/6-311＋G** and G2(+)MP2//MP2/6-311+G**[1] levels involving five reaction pathways: s-attack SN2, b-SN2’-syn, b-SN2’-anti, g-SN2’-syn and g-SN2’-anti paths.