Quantum chemical calculations of anion complex [B12Hx(CF3)12-x]2−, x = 9 – 12

The geometric, energetic, spectral and electronic properties of the most stable isomers of B 12 H x ( CF 3 ) 12 -X 2 − anion complex with x = 9 – 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that these isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with fluoromethyl group, an inductive effect occurs. Blue shifts in the IR spectrum compared to the vibrations of the free CF3 molecule are in the range of 2 – 69 cm−1 and points to the stability of B 12 H x ( CF 3 ) 12 -x 2 − anions.