Electronic structure, stability, and aromaticity of H2B2XH (X = N, P) molecules: A theoretical study

Abstract

Ab initio calculations at the CCSD(T) level of theory predict that substitution of a ring member in B3H32− by a group 15 element (N or P) may result in a stable, neutral three-membered aromatic ring. Mechanistic study reveals a plausible synthetic pathway – a click reaction between B2H2 and XH (X=N and P). Various NICS based calculations as well as topological analyses of electron density revealed their aromatic character. However, the aromaticity of these molecules is slightly lesser than that of B3H32− and C3H3+.