Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach

Abstract

This study explores the interactions between hexanal Schiff bases and a B12N12 nanocage, employing density functional theory (DFT) calculations to deepen our understanding of noncovalent bonds. Hexanal, a key component in tea, plays a vital role in prolonging the shelf-life of various plant-based products by inhibiting phospholipase-D. Our research initially focused on synthesizing Schiff bases through the condensation of hexanal with nucleobases and an amino acid. We then conducted a series of DFT calculations, including geometry optimizations, frontier molecular orbital (FMO), natural bond orbital (NBO) and noncovalent interactions (NCI) assays, using Gaussian 16 and ORCA 5.0.2 software packages. This study reveals that hexanal Schiff bases form stable complexes with the B12N12 nanocage, exhibiting notable dative coordinate bonding. The FMO analysis indicates a significant energy gap variation among the complexes, with CSB2 showing the lowest energy gap, hinting at its high reactivity. In the LED assay, CSB2 demonstrates the lowest decomposition energy, highlighting its potential stability. The AIMD simulations provide insights into the electronic motions of these complexes, underscoring their dynamic nature. Our NBO analysis offers a comprehensive view of the electron distribution within these complexes, emphasizing the significance of nitrogen and boron atoms in the bonding process. The NCI assay sheds light on the predominant van der Waals and steric interactions contributing to the stability of the complexes. This investigation provides a detailed account of the NCI between hexanal Schiff bases and the B12N12 nanocage. The findings not only contribute to the field of noncovalent bonding in inorganic-fullerene structures but also open avenues for future applications in material science and molecular engineering.