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Effective regulation of second-order nonlinear optical properties of macrocyclic thiophene-based derivatives with dipole structure

机译：有效调节具有偶极结构的大环噻吩基衍生物的二阶非线性光学性质

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The static second-order nonlinear optical susceptibilities (β_0) of a series of macrocyclic thiophene-based derivatives with strong donor/acceptor (D/A) substituents were studied in detail on the basis of the stability of the equilibrium geometries calculated at density functional theory (DFT) level. The research results show that the type of substituent, the pair number and the position of D/A group all have important influence on the value of β_0. The molecule 4A_(1-4)D_(5-8) with four pairs of electron donor (-NH_2) and acceptor (-CN) located at contraposition has larger value of β_0 (-338.88 × 10~(-300)/esu), which is close to 50 times larger than that of SII. And the absolute value of β_0 enlarges as increasing the ring size or the pair number. Moreover, the effects of BLA and charge transfer are analyzed to explain the significant enlargement of β_0 for the molecules with stronger D/A group, besides the influence factors of f, △μ and W in the two-level approximation formula. In addition, it indicates an approximately proportional relationship between the values of β_0 and δ_(max) for most studied molecules.
机译：基于密度泛函理论计算的平衡几何的稳定性，详细研究了一系列具有强供体/受体（D / A）取代基的大环噻吩基衍生物的静态二阶非线性光学磁化率（β_0）。 （DFT）级别。研究结果表明，取代基的种类，对数和D / A基团的位置均对β_0的值具有重要影响。具有四对电子供体（-NH_2）和受体（-CN）对置的分子4A_（1-4）D_（5-8）的β_0值较大（-338.88×10〜（-300）/ esu ），它是SII的近50倍。并且，β_0的绝对值随着环尺寸或对数的增加而增大。此外，分析了BLA和电荷转移的影响，以解释具有两个D / A基团的分子的β_0的显着增大，以及两级近似公式中的f，△μ和W的影响因素。另外，对于大多数研究的分子，它表示β_0和δ_（max）值之间的近似比例关系。

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