Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)
Christopher Copeland - Jackson State University
Co-Author(s): Devashis Majumdar and Jerzy Leszczynski, Jackson State University
The nanotechnological revolution of the past two decades has placed an unprecedented focus on discovery and development of novel materials for energy production and storage, medicinal applications, and environmental health to name a few. At the dawn of this revolution, boron nitride (BN) nanostructures began to receive a notable amount of research interest, though not as much as their carbon counterparts. They have the capability of taking on various structures such as nanosheets, nanotubes, nanocones, hexagonal bulk crystals, fullerenes, and many more. A direct comparison of the structural analogues shows that boron nitride nanomaterials have physical and chemical attributes superior to that of carbon including higher thermal stability, chemical inertness, and constant band gaps. Aromatic compounds containing nitro groups (-NO¬2) generally referred to as nitroaromitic compounds (NAC), are considered as environmental contaminants and also pose a toxic threat to many organisms including humans. These compounds find elevated use in industry as precursor compounds in the production of explosive materials given the ease of chemical modification due to their aromaticity. Also, a very high level of toxicity to humans is associated with these compounds. The goal of this research project is to investigate the nature of interactions between nitro compound derivatives and (BN) scaffolds given the potential to act as molecular sieves. It is hypothesized that the unique electronic structure of BN will better adsorb NACs than the related carbon analogues. In recent years, it has been shown accurate predictions of the electronic structure of graphene-nitroaromatic complexes. Within the DFT/M06-2X framework, several thermodynamic parameters and binding energies have been computed using the cc-pVDZ basis set. The computed energies were refined using the cc-pVTZ basis set and corrections for basis set superposition and dispersion energies were included. Unlike their carbon analogues, the frontier molecular orbitals, primarily π in character, exhibit localization and separation on either side of the BN nanosheets. Because only the meta- and para- substituted nitro compounds have been studied, it is also hypothesized that a linear free energy relation can be determined for all compounds of this class interacting with BN nanosheets. Future research will be directed at understanding the nature of interaction of higher-order NACs such as TNT and RDX with BN nanosheets.
Reference(s): Scott, A.; Gorb, L.; Mobley, E.; Hill, F.; Leszczynski, J. Langmuir. 2012, 28, 13307-13317. Oku, T. Handbook of Nanoparticles.; Springer: New York, 2015.
Funder Acknowledgement(s): This research is supported by the NSF-CREST and Title III grant with special thanks to the Interdisciplinary Center for Nanotoxicity at Jackson State University.
Faculty Advisor: Jerzy Leszczynski, email@example.com
Role: I am the primary researcher and have completed all experiments associated with the research thus far.