Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds

Abstract

A comprehensive comparison between known benzene mono‐substituted compounds R‐Ph and the corresponding isoelectronic unknown R‐cyclohexaborane(12) molecules is carried out from a geometric and electronic structure point of view, with R = {H, BH2, CH3, NH2, OH, F ; AlH2, SiH3, PH2, SH, Cl ; NO2 , OCH3}. We suggest new chemical names for the 2D borane compounds and analyze the geometric and electronic structure carbon vs. boron comparatives by means of HOMO‐LUMO gaps, bonding schemes, electron density topological properties and predicted NMR chemical shifts. The predictions on the properties in planar hexagonal cyclic boranes may help in the design of synthesis procedures for these yet‐unkown compounds.