Experimental and theoretical (FT-IR, FT-Raman, UV–vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.

Highlights: [•] Complete assignments of vibrational modes have been made using DFT/B3LYP method. [•] NBO is done for interpretation of hyperconjugative interactions and charge transfer. [•] The UV–vis spectrum examined in DMF solvent and calculated using TD-DFT approach. [•] 1H chemical shifts are calculated by GIAO method and compared with experimental ones. [•] First hyperpolarizability was computed to confirm the suitability for NLO application. [Copyright &y& Elsevier]