Study of 1st and 2nd order nonlinear optical( NLO ) properties of chalcone derivative 3- (4-chloropheny1)-1-(pyridin-3-y1) prop-2-en-1-one using quantum chemical techniques

Abstract

The chalcone derivative 3 (4 chlorophenyl) 1 (pyridin 3 yl) prop -2 en-love has been investigated by quantum chemical calculations carried out using density functional theory. The nonlinear optical properties of the molecule are studied in the gas phase. The study shows that the molecule is transparent in the entire visible range. The effect of position of functional groups on the mobility of charges in push-pull type of structure has been discussed. Nonlinear properties of the molecule show that the molecule has a potential candidature for organic NLO material.