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首页> 外文期刊>Journal of Physical Organic Chemistry >Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl-3-hydroxy-2-napthoate azo dyes by solvatochromic, computational aspects, and Z-scan technique
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Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl-3-hydroxy-2-napthoate azo dyes by solvatochromic, computational aspects, and Z-scan technique

机译：溶血剂，计算方面和Z扫描技术乙基-3-羟基-2-萘酸酯偶氮染料线性和非线性光学性能的实验与理论研究

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摘要

To investigate the effect of substituents in azo dyes on their nonlinear optical properties, four azo dyes were synthesized using ethyl-3-hydroxy-2-naphthoate as a coupler and characterized. The polarizability (alpha) and hyperpolarizability (beta and gamma) constants were determined by using solvatochromic and computational method. A group of global hybrid and range seperated hybrid functionals having different Hartree-Fock exchange percentage were used to evaluate the NLO properties. The functional omega B97 and omega B97XD performed better in the determination of polarizability (alpha) and hyperpolarizability (beta and gamma), respectively. The observed results for polarizability and hyperpolarizability parameters were supported by highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap, Hammett-coefficient (sigma), excited-state coefficients (sex), and hyper-hardness (G) values. Third-order NLO properties were analyzed by using Z-scan technique. The -OCH3 substituted dye 4d shows higher value of molecular susceptibility (chi((3))), polarizability (sigma), and hyperpolarizability (beta and gamma) parameters among the studied azo dyes. They are likely to have the potential applications in optoelectronics and photonics.
机译：为了研究偶氮染料中取代基在其非线性光学性质上的影响，使用乙基-3-羟基-2-萘酸盐作为偶联剂合成四种偶氮染料并表征。通过使用SolvatoChoromic和计算方法确定极化性（α）和超极化性（β和γ）常数。使用具有不同Hartree-Fock Exchange百分比的全局混合和范围分离的混合功能用于评估NLO属性。功能性Omega B97和OMEGA B97XD分别在测定可极化性（α）和高分子化（β和γ）时表现更好。通过最高占用的分子轨道 - 最低未占用的分子轨道（Homo-Lumo）能隙，Hammett系数（Sigma），兴奋状态系数（性别）和超硬度（G）支持的观察到的偏热性和超极化性参数的结果支持。价值观。使用Z扫描技术分析三阶NLO属性。 -Och3取代的染料4D显示出较高的分子敏感值（Chi（3））），极化性（Sigma）和所研究的偶氮染料中的高分子化（β和γ）参数。它们可能具有光电子和光子学中的潜在应用。

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