Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies,ChemistrySelect

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Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-09-10 , DOI: 10.1002/slct.202001072
Virendra R. Mishra ₁ , Chaitannya W. Ghanavatkar ₁ , Suryapratap Sharma _{1,

2} , Aswathy Premarani ₂ , Elizabeth Mathew ₂ , Isaac H. Joe ₂ , Nagaiyan Sekar ₁

Affiliation

Functional group and position isomers of azo and azomethine were selected to investigate their effect on linear and NLO properties. The azo and azomethine analogs show absorption maxima in the range 460–500 nm and 375–435 nm respectively. They are emissive in green, orange to the deep red region with a large Stokes shift of 100–200 nm. When we compared azo and azomethine chromophores i. e. functional group isomers, azo chromophore shows a bathochromic shift of 50–103 nm, while in case of position isomers azo and azomethine having larger conjugation effect i. e. VA‐2 and VI‐2 show a more bathochromic shift of 28 nm and 42 nm than the corresponding analogs VA‐1 and VI‐1, which show respectively 466 nm and 379 nm. Band gaps evaluated by electrochemical method and DFT method are correlated with the bathochromic shift in absorption maxima. The dyes are thermally stable (up to 280 °C). Open and closed aperture Z‐scan techniques were used to evaluate the third order non‐linear optical (NLO) parameters ‐ nonlinear absorptive coefficient (β), nonlinear refractive index (η₂), and third order non‐linear optical susceptibility (χ ⁽³⁾). NLO properties were theoretically calculated by using DFT method with six different functionals. Mean absolute error (MAE) and standard deviation (SD) were evaluated to get more insight into theoretical calculation. With the set of calculated data points, MAE and SD calculated to check performance of the DFT functional. Different functionals were used to evaluate vertical excitation values and compared it with experimental absorption maxima.

中文翻译：

偶氮和偶氮甲氨基官能团和位置异构体的线性和NLO性质：比较光物理电化学性质，Z扫描和DFT研究

选择了偶氮和甲亚胺的官能团和位置异构体，以研究它们对线性和NLO性质的影响。偶氮和偶氮甲碱类似物的最大吸收分别在460–500 nm和375–435 nm范围内。它们在绿色，橙色到深红色区域内具有100-200 nm的大斯托克斯位移发光。当我们比较偶氮和偶氮甲醚发色团时。e。官能团异构体，偶氮生色团显示出红移50-103 nm，而位置异构体偶氮和偶氮甲碱具有更大的共轭作用。e。VA-2和VI-2与相应的类似物VA-1和VI-1相比，显示出更大的红移28 nm和42 nm，分别显示466 nm和379 nm。通过电化学方法和DFT方法评估的带隙与吸收最大值的红移有关。染料是热稳定的（最高280°C）。打开和关闭光圈Z-扫描技术被用来评估的第三阶非线性光学（NLO）参数-非线性吸收系数（β），非线性折射率（η ₂），和第三阶非线性光学系数（χ ^{（ 3）}）。理论上，通过使用具有六个不同功能的DFT方法计算了NLO属性。评估了平均绝对误差（MAE）和标准偏差（SD），以更深入地了解理论计算。通过计算的数据点集，可以计算MAE和SD来检查DFT功能的性能。使用不同的功能来评估垂直激励值，并将其与实验吸收最大值进行比较。

更新日期：2020-09-10

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