Structural and electronic properties of B6-nCnHn (n=0-6) series upon the substitution of boron atoms by the CH groups: A density functional theory study

Abstract

In this study, the structural and energetic properties of B6-nCnHn (n=0-6) series were investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential (AIP), vertical ionization potential (VIP), adiabatic electron affinity (AEA), vertical electron affinity (VEA), vertical detachment energy (VDE), HOMO-LUMO energy gap (Eg) and binding energy (Eb) have been investigated at the B3LYP/6-311++G** level of theory and discussed for the most stable isomers. Charge distribution and nucleus independent chemical shift (NICS) analysis were also performed. B2C4H4 and C6H6 series are the most stable among considered series by calculating ionization potentials (IPs), electron affinities (EAs) and Eg. The benzene-like structure is found to be the most stable isomer for n=5 (BC5H5), and it can be as aromatic as benzene.