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.

中文翻译：

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某些 D-A 型 2,4,6-三取代-1,3,5-三嗪的取代调谐电子吸收、电荷转移和非线性光学特性：DFT 研究

我们通过使用密度泛函理论使用 6-311G(d,p) 基组从理论上研究了一系列供体 - 受体 (D-A) 型星形三嗪衍生物，以了解可变取代的影响（对具有取代基的三嗪核具有不同的电子释放或撤回能力）的线性和非线性光学特性（第一超极化）。还进行了各种电子供体/受体对所研究的三嗪分子的电荷转移特性的影响的调查。目前的计算研究表明，强电子供体的取代和更大的电荷离域增强了分子的第一超极化。