| Summary: | In the current study, experimental (UV–visible, Fourier transform infrared [FTIR], 1H-NMR and scanning electron microscope) and computational (UV–visible, FTIR, 1H-NMR, HOMO–LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the first time. Computational studies were performed at the HF/6–311G(d,p) level of theory. It was found that experimental values of UV–visible, FTIR, 1H-NMR and geometric data were in very good agreement with the computational ones. The current study may assist future studies, like spectral analysis, pesticide(s) detection, surface behaviour and decomposition analysis of top selling titled pesticides of world market.
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