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.
Volume 44, 2021
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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