Red emitting NLOphoric 3-styryl coumarins: Experimental and computational studies

• Solvatochromic NLO property evaluation of coumarins.
• DFT studies on 3-styryl coumarin dyes.
• Calculations of first and second order hyperpolarizabilities.

The coumarin molecules are versatile fluorophores and can be modified synthetically to give desired properties. The molecules studied have 4-cyano group as an assistance to original chromophore and imparts a red shift. These coumarins were expected to show good non-linear optical (NLO) properties. The experimental and theoretical methods were employed to determine their NLO properties. Directional components of hyperpolarizabilities were calculated and showed a variation according to the placement of electron pulling groups. Studied molecules show a very high (494–794 times of urea) total first order hyperpolarizability. The NLO properties of the molecules were found to be solvent dependant.

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