Computational Investigation of Stability and Molecular Properties of C18BN Corannulene Molecules

Structure, stability, and other properties of six possible isomers of C18BN corannulene molecules have been investigated at the M06-2X/6-311G(d,p) level of theory. Molecular and B–N bond dipole moments have been explored in these molecules. Frontier molecular orbitals and global reactivity descriptors of these systems have been illustrated. Aromaticity of five- and six-membered studied molecules has been explored using ring critical point density values. In addition, electrostatic potential (ESP) analysis has been used for quantitative analysis of molecular surface. Electronic spectra of the C20 corannulene has been analyzed and compared with C18BN corannulene.