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

• Eight stable conformers were found during a conformational search of flonicamid. The calculated absorption spectra exhibits two peaks in the UV region. reactivity study agrees with traditional pyridines. High binding energy between flonicamid and DNA sequence was evidenced by docking. This work deals structural properties, vibrational analysis, novel insecticide different minimum subsequent geometry optimizations at levels theory. analysis PES leads to eight zones due scan selected dihedral angles, which structure most search. complete assignment modes performed, evidencing good correlation experimental reported data. Furthermore, predict flonicamid, descriptors analyzed. Finally, results obtained from docking suggested that molecular interaction DNA, possible carcinogenic effects three its important metabolites must be evaluated experimentally.