FT IR spectral investigations of toxic material dibrom using DFT

Since, dibrom is widely used organophosphate pesticide, the exploration of its structural features is of immense research interest, and can be effectively carried out using infrared spectroscopy aided by DFT simulation. The present work aims to investigate the interrelation between carbon-halogen bond strength and electronegativity halogen. The resonance of phosphate in dibrom and the deviation from resonant structure due to bridging of oxygen by electron donating methyl group has been investigated in detail. The molecular docking study has been performed to explore the bioactivity of dibrom and to assess the strength of interaction of dibrom towards DNA and BSA.