QUANTUM CHEMICAL INVESTIGATION OF THE ELECTRONIC STRUCTURE AND FRONTIER MOLECULAR ORBITAL DISTRIBUTION OF ACETAMIPRID

Abstract

Acetamiprid is a neonicotinoid insecticide widely used in agriculture due to its high insecticidal activity and relatively low toxicity to mammals. Understanding its electronic structure is important for predicting its chemical reactivity, stability, and interaction with biological targets. In this study, the electronic structure and frontier molecular orbitals of acetamiprid were investigated using density functional theory (DFT). The optimized molecular geometry was obtained, and the distributions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were analyzed. The HOMO–LUMO energy gap was used to evaluate the chemical stability and reactivity of the molecule. The results provide valuable insights into the electronic properties of acetamiprid and its potential behavior in chemical and biological systems.