Three-fold Aromatic Boranes. Spherical Aromaticity in borane ortho-carboranes as a Useful Trimer Node for Cluster-Based Architectures

Abstract

The characterized tris(ortho-carboranyl)borane (BoCb3) structure enables further understanding of building blocks in three-fold architectures as useful nodes for envisaging cluster-based materials, extending the already known linear array. Our results show the formation of enabled shielding cones in adjacent cluster units that overlap at long-range regions from different orientations of the applied field, in contrast to planar aromatic triarylborane counterparts. Thus, three spherical aromatic circuits or states are retained in the resulting molecular unit, as denoted by isotropic and anisotropic descriptors of the magnetic behavior. In addition, The superacidic Lewis characteristics of BoCb3, in comparison to triarylboranes is given by the increase in the orbital interaction towards the adduct formation, highlighting the relevance of the donor-acceptor charge-transfer, where the control of steric repulsion may lead to further stabilization, suggesting plausible enhanced Lewis acidic performance. Such results favor the understanding on cluster-based architectures, paving the way for explorative synthesis efforts on the achievement of novel superacidic Lewis species by using polyhedral standing molecules.