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新型喹诺酮衍生物的显著非线性性质：联合合成与分子建模。

Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling.

机构信息

Campus de Ciências Exatas e Tecnológicas, Universidade Estadual de Goiás, Anápolis 75001-970, GO, Brazil.

Universidade Paulista - UNIP, Goiânia 74845-090, GO, Brazil.

出版信息

Molecules. 2022 Apr 7;27(8):2379. doi: 10.3390/molecules27082379.

DOI:10.3390/molecules27082379
PMID:35458577
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9028933/
Abstract

A novel 4(1H) quinolinone derivative (QBCP) was synthesized and characterized with single crystal X-ray diffraction. Hirshfeld surfaces (HS) analyses were employed as a complementary tool to evaluate the crystal intermolecular interactions. The molecular global reactivity parameters of QBCP were studied using HOMO and LUMO energies. In addition, the molecular electrostatic potential (MEP) and the UV-Vis absorption and emission spectra were obtained and analyzed. The supermolecule (SM) approach was employed to build a bulk with 474,552 atoms to simulate the crystalline environment polarization effect on the asymmetric unit of the compound. The nonlinear optical properties were investigated using the density functional method (DFT/CAM-B3LYP) with the Pople's 6-311++G(d,p) basis set. The quantum DFT results of the linear polarizability, the average second-order hyperpolarizability and the third-order nonlinear susceptibility values were computed and analyzed. The results showed that the organic compound (QBCP) has great potential for application as a third-order nonlinear optical material.

摘要

一种新型 4(1H)喹啉酮衍生物（QBCP）被合成并通过单晶 X 射线衍射进行了表征。利用 Hirshfeld 表面（HS）分析作为评估晶体分子间相互作用的补充工具。使用 HOMO 和 LUMO 能量研究了 QBCP 的分子全局反应性参数。此外，还获得并分析了分子静电势（MEP）以及紫外-可见吸收和发射光谱。采用超分子（SM）方法构建了一个包含 474,552 个原子的体，以模拟化合物不对称单元的晶态环境极化效应。使用密度泛函方法（DFT/CAM-B3LYP）和 Pople 的 6-311++G(d,p)基组研究了非线性光学性质。计算和分析了量子 DFT 结果得出的线性极化率、平均二阶超极化率和三阶非线性磁化率值。结果表明，该有机化合物（QBCP）具有作为三阶非线性光学材料的应用潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/334cc20b6d78/molecules-27-02379-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/9db358fd91c9/molecules-27-02379-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/e4ada6c90831/molecules-27-02379-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/4034abe0691f/molecules-27-02379-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/de6430d13d42/molecules-27-02379-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/61ba3b809e6d/molecules-27-02379-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/004e93999a96/molecules-27-02379-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/334cc20b6d78/molecules-27-02379-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/9db358fd91c9/molecules-27-02379-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/e4ada6c90831/molecules-27-02379-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/4034abe0691f/molecules-27-02379-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/de6430d13d42/molecules-27-02379-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/61ba3b809e6d/molecules-27-02379-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/004e93999a96/molecules-27-02379-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199e/9028933/334cc20b6d78/molecules-27-02379-g007.jpg

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