Complexation between inorganic-fullerene B12N12 nanocage cluster and Schiff’s bases of trans-2-hexenal with cytosine and L-leucine

Abstract

The study investigates the noncovalent interactions between Schiff’s base derivatives of trans-2-hexenal and the B12N12 inorganic-fullerene nanocage cluster using density functional theory (DFT). Schiff’s bases synthesised from the reaction of trans-2-hexenal with cytosine and L-leucine are examined for their complexation with B12N12. Key findings include the identification of a dative bond in one of the complexes, CSB1, leading to enhanced stability and lower energy formation. The study also highlights the distinct electronic properties of the complexes, contributing to our understanding of their potential applications in sensing and material science. The reaction energy (ΔE), representing the change in total energy due to the formation of the complexes, and Gibbs free energy (ΔG), indicating the spontaneity of the formation, are key metrics used. The use of local energy decomposition (LED) and ab initio molecular dynamics (AIMD), offer insights into the electronic motions and stability of the complexes.