Abstract
The present study reports the successful development of five new cyclohexenone derivatives (CDs) using rational design synthesis principles and quantum chemical calculations. These new CDs were synthesized by following a convenient route of Robinson annulation, and the molecular structure of these CDs were later confirmed by various analytical techniques such as H-1 NMR, C-13 NMR, FT-IR, UV-Vis spectroscopy and Mass spectrometry. The results from spectroscopic studies show that the as-synthesized CDs molecules apparently emit violet light at about 406-414 nm. Moreover, polarizability (alpha) and first static hyperpolarizability (beta) were computed by density functional theory (DFT). In addition, the UV-Vis spectra, transition character and electronic structures of these CDs were computed by using the time dependent density functional theory (TO-OFT). It was interesting to note that the values of computed and experimental electronic transitions (lambda(max)) were in good agreement. Finally, the measurements of higher non-linear optical (NLO) response of our newly synthesized CDs suggest their potential for application in photonic devices. (C) 2014 Elsevier B.V. All rights reserved.