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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, π?Conjugated Influence, and Photoisomerization Switch
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Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, π?Conjugated Influence, and Photoisomerization Switch

机译：增强Pt（II）二噻吩乙烯复合物二阶非线性光学性质的策略：取代基效应，π共轭影响和光异构化开关

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摘要

The second-order nonlinear optical (NLO) properties of a series of Pt(II) dithienylethene (DTE) complexes possessing the reversible photochromic behavior have been investigated by density functional theory (DFT) combined with the analytic derivatives method. The results show that the calculated static first hyperpolarizabilities (β_(tot)) of the open-ring and closed-ring systems significantly increase in the range of 2.1?4.5 times through strengthening of the electron-withdrawing ability of the substituent R (R = H, CF_3, NO_2) and an increase of the number of thiophene rings. Moreover, there is a large enhancement of the βtot values from the open-ring systems to the corresponding closed-ring systems. This efficient enhancement is attributed to the better delocalization of the π-electron system, the more obvious degree of charge transfer, and the larger f_(os)/E_(gm)~3 (fos is the oscillator strength, and Egm is the transition energy between the ground and the excited states) values in the closed forms according to the bond length alternation (BLA) and time-dependent density functional theory (TDDFT) calculations. In addition, the dispersion has less influence on the frequency-dependent first hyperpolarizabilities (β_(tot)(ω)) of the studied systems at the low-frequency area ω (0.000?0.040 au). Our present work would be beneficial for further theoretical and experimental studies on large second-order NLO responses of metal complexes.
机译：通过密度泛函理论（DFT）结合解析导数方法研究了一系列具有可逆光致变色行为的Pt（II）二噻吩乙烯（DTE）配合物的二阶非线性光学（NLO）性质。结果表明，通过增强取代基R的吸电子能力，计算出的开环和闭环体系的静态第一超极化率（β_（tot））在2.1〜4.5倍范围内显着增加。 H，CF_3，NO_2）和噻吩环数的增加。此外，从开环系统到相应的闭环系统的βtot值都有很大的提高。这种有效的增强归因于π电子系统更好的离域化，电荷转移程度更明显，f_（os）/ E_（gm）〜3更大（fos是振荡器强度，Egm是跃迁根据键长交替（BLA）和随时间变化的密度泛函理论（TDDFT）计算，以闭合形式表示基态和激发态之间的能量）值。此外，在低频区域ω（0.000？0.040 au），色散对所研究系统的频率相关的第一超极化率（β_（tot）（ω））的影响较小。我们目前的工作将有助于对金属配合物的大型二阶NLO反应的进一步理论和实验研究。

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