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Updated: Jul 10, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Exploring the electron donor-acceptor duality of B3N3 in noncovalent interactions
1Department of Chemistry (NCI Lab), GITAM School of Science, GITAM (Deemed to be University), Rushikonda, Visakhapatnam, Andhra Pradesh, 530045, India. rshukla2@gitam.edu.
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), B3N3:(NCH), B3N3:(N2H2) 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.
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