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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Structure–Optical Property Relationship of Salicylidene Derivatives: A Study on the First-Order Hyperpolarizability
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Molecular Structure–Optical Property Relationship of Salicylidene Derivatives: A Study on the First-Order Hyperpolarizability

机译：水杨酸衍生物的分子结构 - 光学性质关系：一阶超极化性研究

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摘要

The first-order hyperpolarizability of π-conjugated organic molecules is of particular interest for the fabrication of electro-optical modulators. Thus, we investigated the relationship between the molecular structure and the incoherent second-order nonlinear optical response (β_(HRS)) of four salicylidene derivatives (salophen, [Zn(salophen)(OH_(2))], 3,4-benzophen, [Zn(3,4-benzophen)(OH_(2))]) dissolved in DMSO. For that, we employed the Hyper-Rayleigh Scattering technique with picosecond pulse trains. Our experimental results pointed out dynamic β_(HRS) values between 32.0 ± 4.8 × 10~(–30) cm~(5)/esu and 58.5 ± 8.0 × 10~(–30) cm~(5)/esu at 1064 nm, depending on the molecular geometry of the salicylidene molecules. More specifically, the outcomes indicate a considerable increase of β_(HRS) magnitude (～30%) when in the ligands are incorporated the Zn(II) ion. We ascribed such results to the rise of the planarity of the π-conjugated backbone of the chromophores caused by the Zn(II). Furthermore, we observed an increase of ～50% in dynamic β_(HRS) when there is a replacement of one hydrogen atom (salophen molecule) by an acetophenone group (3,4-benzophen). This result is related to the increase of the effective π-electron number and the higher charge transfer induced at the excited state. All these findings were interpreted and supported in the light of time-dependent density functional theory (DFT) calculations. Solvent effects were considered in the quantum chemical calculations using the integral equation formalism variant of the polarizable continuum model.
机译：π-共轭有机分子的一阶超极化率对于电光调制器的制作特别有意义。因此，我们研究了四种水杨醛衍生物（salophen、[Zn（salophen）（OH_（2））]、3,4-苯并菲、[Zn（3,4-苯并菲）（OH_（2））]）溶解在二甲基亚砜中的分子结构与非相干二阶非线性光学响应（β（HRS））之间的关系。为此，我们采用了皮秒脉冲序列的超瑞利散射技术。我们的实验结果表明，根据水杨醛分子的分子几何结构，在1064nm处的动态βHRS值介于32.0±4.8×10~（-30）cm~（5）/esu和58.5±8.0×10~（-30）cm~（5）/esu之间。更具体地说，结果表明，当在配体中加入Zn（II）离子时，βHRS（HRS）的幅度显著增加（～30%）。我们将这些结果归因于锌（II）引起的发色团π共轭主链的平面性的增加。此外，我们还观察到，当一个氢原子（salophen分子）被苯乙酮基团（3,4-苯并菲）取代时，动态βHRS增加了约50%。这一结果与有效π电子数的增加和激发态诱导的高电荷转移有关。所有这些发现都是根据依赖时间的密度泛函理论（DFT）计算得到解释和支持的。在使用可极化连续介质模型的积分方程形式主义变体的量子化学计算中，考虑了溶剂效应。

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