Exploring the electron donor–acceptor duality of B3N3 in noncovalent interactions

Abstract

Boron nitrides are very important and are used as lubricants, insulating agents, etc. Interactions of such systems with small molecules are important. This study examined the potential of B₃N₃ (triboron trinitride) to act as both an electron acceptor and an electron donor in the formation of noncovalent interactions. The anisotropic electronic distribution observed in the electrostatic potential map supported the B₃N₃'s ability to exhibit the predicted electron donor–acceptor duality. Further computational investigations on optimized gas-phase complexes of B₃N₃:(NH₃)_n=1–3, B₃N₃:(NCH)_n=1–6, B₃N₃:(N₂H₂)_n=1–3 and (B₃N₃)₂ confirmed that the B₃N₃ molecule can participate in B⋯N triel bonding interactions and H···N hydrogen bonding interactions. These energetically stable complexes are primarily governed by electrostatic and polarization interactions.