Computed Properties of the CB_9H_10 and CB_11H_12 Free Radicals

摘要

Density functional calculations (B3LYP/6-31G(d)) are presented for the anion and radical of the mono- carbon carboranes, CB_nH_n+1, n=4,9,11. The CB_4H_5~-, CB_9H_10~-, and CH_11H_12~- anions, which are isoelectronic with the closo-dicarba species C_2B_3H_5, C_2B_8H_10, and C_2B_10H_12, are predicted to have significant ionization potentials (2.88, 4.36, and 5.19 eV).