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

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. (C) 2015 Elsevier B.V. All rights reserved.

Publication year:2015