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Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study
Journal of Fluorescence ( IF 2.7 ) Pub Date : 2021-08-24 , DOI: 10.1007/s10895-021-02788-z
Nupur Pandey 1 , Mohan Singh Mehata 2 , Sanjay Pant 1 , Neeraj Tewari 3
Affiliation  

A computational study based on the DFT/TD-DFT approach was performed to explore various properties of 6-aminoquinoline (6AQ). The geometrical parameters, molecular orbitals (MOs), electronic spectra, electrostatic potential, molecular surface, reactivity parameters and thermodynamic properties of 6AQ were explored. The absorption and emission spectra of 6AQ in solvents have been estimated by TD-DFT coupled with the PCM model and correlated with the available experimental results. Depending on the solvents, the computed absorption maxima of 6AQ were noticed between 327 nm – 340 nm and ascribed to \({\mathrm{S}}_{0}\to {\mathrm{S}}_{1}\) transition. The simulated emission maxima were obtained between 389 to 407 nm and ascribed to \({\mathrm{S}}_{1}\to {\mathrm{S}}_{0}\) transition. On increasing the solvent polarity, both the emission and absorption maxima showed a bathochromic shift. The LUMO and HOMO were localized on the entire molecule. It was observed that the lowest excited state is possibly the \(\pi \to {\pi }^{*}\) charge-transfer (CT) state. The natural bonding orbital (NBO) study points out that ICT plays a significant role in stabilizing the molecular system. Moreover, the NLO (nonlinear optical) properties (polarizability, first-order hyperpolarizability and dipole moment) were computed using different hybrid functionals. The estimated values indicate that 6AQ can be considered a desirable molecule for further studies of the NLO applications.



中文翻译:

6-氨基喹啉的结构、电子和非线性光学特性:DFT/TD-DFT 研究

进行了基于 DFT/TD-DFT 方法的计算研究,以探索 6-氨基喹啉 (6AQ) 的各种性质。探讨了 6AQ 的几何参数、分子轨道 (MOs)、电子光谱、静电势、分子表面、反应性参数和热力学性质。6AQ 在溶剂中的吸收和发射光谱已经通过 TD-DFT 结合 PCM 模型进行了估计,并与可用的实验结果相关联。根据溶剂的不同,计算出的 6AQ 吸收最大值在 327 nm – 340 nm 之间,归因于\({\mathrm{S}}_{0}\to {\mathrm{S}}_{1}\)过渡。模拟发射最大值在 389 到 407 nm 之间获得,归因于\({\mathrm{S}}_{1}\to {\mathrm{S}}_{0}\)过渡。在增加溶剂极性时,发射和吸收最大值都显示出红移。LUMO 和 HOMO 位于整个分子上。据观察,最低激发态可能是\(\pi \to {\pi }^{*}\)电荷转移 (CT) 态。自然键合轨道(NBO)研究指出,ICT在稳定分子系统方面发挥着重要作用。此外,NLO(非线性光学)特性(极化率、一阶超极化率和偶极矩)是使用不同的混合泛函计算的。估计值表明 6AQ 可被视为进一步研究 NLO 应用的理想分子。

更新日期:2021-08-25
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