Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one

• UV–vis spectral analysis has been carried out.
• NBO analysis confirms the intermolecular CHO hydrogen bonding.
• Thermal analysis has been carried out by means of TGA/DTA.
• The theoretical static first hyperpolarizability is 73 times larger than urea.

Vibrational spectral investigations of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one (TMPPO) have been carried out using the techniques of FT-IR and FT-Raman spectra with the aid of density functional theory (DFT) calculations. Normal coordinate analysis (NCA) has been performed to obtain the vibrational modes. NBO analysis has been carried out and it reveals the presence of hydrogen bonding. The calculated first hyperpolarizability and the HOMO–LUMO energies confirm the nonlinear optical activity of TMPPO. UV–vis spectral analysis has been carried out.