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

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 triazine core 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 the substitution of strong electron donors and greater charge delocalization enhance the first hyperpolarizability of the molecules.