Experimental and DFT studies on the vibrational, electronic spectra and NBO analysis of thiamethoxam.

Highlights: [•] The FT-IR, FT-Raman spectra and UV–vis of the title compound have been recorded experimentally. [•] Optimized geometry, vibrational frequencies are obtained with six DFT methods. [•] The complete assignments of the experimental spectra are performed on the basis of PED. [•] The HOMO and LUMO energies have been calculated. [•] The absorption spectra of the compound were computed both in gas-phase and in H2O solution. [Copyright &y& Elsevier]