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

[Display omitted] •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 s...

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Bibliographic Details
Published in:Optical materials 2016-01, Vol.51, p.121-127
Main Authors: Tathe, Abhinav B., Sekar, Nagaiyan
Format: Article
Language:English
Subjects:
4-Cyano coumarin
DFT
NLO
Styryl
TD-DFT
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Summary:[Display omitted] •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.
ISSN:0925-3467
1873-1252
DOI:10.1016/j.optmat.2015.11.031