Structure determination and quantum chemical analysis of chalcone derivatives

Abstract The chalcone derivative with a naphthalene unit, ( E )-1-(4-hydroxyphenyl)-3-(naphthalen-2-yl)-prop-2-en-1-one was synthesized using the Claisen Schmidt condensation reaction method. This compound crystallizes in the monoclinic space group P2 1 /n, with cell parameters a = 8.7203 (14) A, b = 12.5568 (19) A, c = 12.9667 (19) A, α = 90, β = 104.272 (4), γ = 90 and V = 1376.0 (4) A 3 . The UV–Vis spectrum of the title compound and three more chalcone derivatives whose structures were already reported by the same group of authors, show that the crystals are transparent in the entire visible region. Molecular parameters were calculated using MOPAC 2016. The static first order hyperpolarizability of all the four compounds are found to be greater than that of urea indicating that all the compounds are NLO active and suitable for optical tuning applications.