• Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach

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      https://www.ias.ac.in/article/fulltext/jcsc/129/09/1349-1361

    • Keywords

       

      Coumarin fused BODIPY; CAM-B3LYP; hyperpolarizability; push-pull; TDDFT

    • Abstract

       

      We have thoroughly investigated the first, second and third polarizability characteristics of four hybrid chromophores by spectroscopic and computational methods. B3LYP, CAMB3LYP and BHandHLYP functionals in combination with 6-311+G(d,p) basis set were used to evaluate the polarizability and hyperpolarizability characteristics of these chromophores. Generalized Mulliken Hush analysis and frontier molecular orbital electronic distribution images of chromophores obtained from Density functional theory computation has established the charge transfer characteristics of these hybrid chromophores. On the basis of charge transfer characteristic, these red absorbing and NIR emissive chromophores possess high nonlinear optical response. Comparison of isolated units with their analogous hybrid chromophores shows that fusion ofcoumarin with BODIPY enhances the nonlinear optical response.

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