Density functional theory, spectroscopic and hydrogen bonding analysis of fenoxycarb–water complexes

Abstract The spectroscopic properties of Fenoxycarb (FC) and its water complexes were studied by adopting experimental and computational methods. The optimized geometrical parameters obtained from computational methods were compared with experimental studies. Density functional theory (DFT), Natural bond orbital analysis (NBO) is used to explain different types of hydrogen bonds in the molecule and its water complexes. The FT-IR and FT Raman spectra of FC were studied by vibrational energy distribution analysis (VEDA.4) using potential energy distribution (PED) analysis. Charge analysis explains the charge transfer within the molecule. Potential energy scan (PES) had been performed. The reactivity of the molecule using various descriptors such as Fukui function, local softness, electrophilicity, electronegativity, hardness, HOMO-LUMO energy gap were calculated and discussed. Intramolecular interactions were calculated by Hirshfeld surface analysis and fingerprint plots. The 1H, 13C NMR spectra were recorded and analysed. UV visible spectrum of the compound was recorded for the acetone solvent and electronic properties were computed by time dependent (TD-DFT) level with CAM B3LYP approach. FC was screened for its insecticidal activity. Molecular docking studies were conducted to predict its insecticidal activity.