• Substitution tuned electronic absorption, charge transfer and non-linear optical properties of some D–A type 2,4,6-trisubstituted-1,3,5-triazines: a DFT study

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      https://www.ias.ac.in/article/fulltext/boms/043/0080

    • Keywords

       

      D–A star-shaped triazine; strong donor/acceptor; electronic excitations; charge transfer; first hyperpolarizability.

    • Abstract

       

      We have investigated theoretically a series of donor–acceptor (D–A) type star-shaped triazine derivatives by employing density functional theory using 6-311G(d,p) basis set to understand the effect of variable substitution (on triazinecore with substituents having diverse electron releasing or withdrawing capabilities) on their linear and non-linear optical properties (first hyperpolarizabilities). The investigation of influence of various electron donors/acceptors on the charge transfer characteristics of triazine molecules under study was also conducted. Present computational study reveals that thesubstitution of strong electron donors and greater charge delocalization enhance the first hyperpolarizability of the molecules.

    • Author Affiliations

       

      V M VIDYA1 CHETTI PRABHAKAR1

      1. Department of Chemistry, National Institute of Technology, Kurukshetra 136119, India
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