• Investigation of photophysical, structural aspects and nonlinear optical properties of Foron blue SR analogs using Density Functional Theory (DFT)

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      https://www.ias.ac.in/article/fulltext/jcsc/131/07/0056

    • Keywords

       

      DFT; BLA; BOA; NLO; first and second order hyperpolarizability

    • Abstract

       

      Analogs of 2-[(2Z)-2-[[4-(dihexylamino)-2-methylphenyl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]propanedinitrile (Foron blue SR, Disperse Blue 354) are studied in terms of photophysical,structural aspects and its nonlinear optical properties evaluated by using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT). The structures were optimized by using function B3LYP and basis set used was 6-31G(d). Polarizability (α), first and second order hyperpolarizability (β and γ ) was determined by three density functionals B3LYP, CAM-B3LYP and BHandHLYP. B3LYP functional and the basis set 6-311+G(d,p) shows high values of α, β and γ . The B3LYP functionalgives the highest first order hyperpolarizability value for (Z)-2-(2-(4-(dimethylamino)benzylidene)-1,1-dioxidobenzo[b]thiophen-3(2H)-ylidene)malononitrile (3a) is 373.31 × 10-30 e.s.u and 486.32 × 10-30 e.s.uin ethylacetate and dimethylformamide respectively. Effect of bond length alteration (BLA) and bond order alteration (BOA) on first order hyperpolarizability was evaluated. Intrinsic hyperpolarizability shows the compound (Z)-2-(4-(dimethylamino)benzylidene)benzo[b]thiophen-3(2H)-one 1,1-dioxide (1a) intrinsically good. Perturbation potential is found to decrease as absorption energy deceases and hyperpolarizability increases

    • Author Affiliations

       

      ARCHANA A BHAGWAT NAGAIYAN SEKAR1

      1. Department of Dyestuff Technology, Institute of Chemical Technology, Matunga, Mumbai, Maharashtra 400 019, India
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