109980-47-4Relevant articles and documents
Synthesis, characterization of novel cyclohexenone derivatives and computation of their optical response
Badshah, Amir,Nazar, Muhammad Faizan,Mahmood, Asif,Ahmed, Waqas,Abdullah, Muhammad Imran,Zafar, Muhammad Naveed,Rana, Usman Ali
, p. 103 - 110 (2014/06/23)
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 1H NMR, 13C 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 (α) and first static hyperpolarizability (β) 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 (TD-DFT). It was interesting to note that the values of computed and experimental electronic transitions (λmax) 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.
