The static and dynamic NLO properties of Anthraquinone based (D-π-A) dyes are determined by using the Density Functional Theory in ten different functionals. Five global hybrids and five long-range corrected hybrid functionals used based on Hartree-fork exchange contribution. The investigation of vertical excitation is also performed in the equivalent set of functionals. The elaborate study of molecular configuration i.e. intramolecular charge transfer character is analyzed by Frontier Molecular Orbital study, bond length alternation, bond order alternation, molecular electrostatic potential plot, quinoidal character (δr), and electrophilicity index (ω). Benchmarking studies are initiated with the standard deviation method and, the functionals BHHLYP and ωB97 resulted as the suitable functionals for determining the NLO properties of anthraquinone based dyes. The less studied reactivity descriptor hyper-hardness (Γ) and perturbation potential (V_o) is also explored and correlated with the NLO properties. The substitution effect on NLO properties is further confirmed by Hammett constant and excited state Hammett substituent constant.

蒽醌基（D-π-A）染料的静态和动态NLO性质是通过使用密度泛函理论在十种不同的泛函中确定的。基于Hartree-fork交换贡献，使用了五个全局混合函数和五个远程校正的混合函数。垂直激励的研究也以等效的功能集进行。通过前沿分子轨道研究，键长交替，键序交替，分子静电势图，醌型特征（δr）和亲电性指数（ω）分析了分子构型的详细研究，即分子内电荷转移特性。基准研究是通过标准差方法开始的，官能团BHHLYP和ωB97可以作为确定蒽醌类染料NLO性质的合适官能团。较少研究的反应性描述符超硬度（Γ）和扰动势（V_o）也被探索并与NLO属性相关联。通过哈米特常数和激发态哈米特取代基常数进一步证实了对NLO性质的取代作用。