Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid

This work deals with the study of structural properties, vibrational analysis, and reactivity of the novel insecticide flonicamid. Eight different minimum energy conformers were found during a conformational search and subsequent geometry optimizations at different levels of theory. The analysis of the PES leads to eight zones of minimum energy due to the scan of selected dihedral angles, which agrees with the structure of the eight most stable conformers found in the conformational search. The vibrational analysis and a complete assignment of the vibrational modes were performed, evidencing a good correlation with the experimental reported data. Furthermore, to predict the reactivity of flonicamid, different descriptors were analyzed. Finally, results obtained from docking analysis suggested that due to the molecular interaction with a sequence of DNA, the possible carcinogenic effects of flonicamid and three of its most important metabolites must be evaluated experimentally. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study focused on the structural properties, vibrational analysis, and reactivity of the novel insecticide flonicamid. Eight minimum energy conformers were identified and analyzed, with good correlation between theoretical and experimental data. Docking analysis suggested potential carcinogenic effects that should be experimentally evaluated.