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基于伸长法的交替性质优化的应用：取代聚呋喃的（超）极化率

Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted Polyfuran.

作者信息

Lin Shichen, Orimoto Yuuichi, Aoki Yuriko

机构信息

Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580, Japan.

Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580, Japan.

出版信息

Molecules. 2025 May 30;30(11):2409. doi: 10.3390/molecules30112409.

DOI:10.3390/molecules30112409
PMID:40509294
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12155877/
Abstract

The alternating property optimization (POPT) approach was employed to optimize the (hyper)polarizabilities of donor-acceptor-substituted polyfuran (PFu). The capability of the alternating POPT to design systems with specific properties was further demonstrated by the results, and its accuracy was validated. In both the αzz-maximizing and αzz-minimizing POPT, the selected monomers exhibited clear and consistent patterns, which may provide useful insights for the future design of PFu-based materials. Combined with the POPT results, the comparison of CPU time between the alternating POPT and the existing simultaneous POPT further demonstrated the reliability and efficiency of alternating POPT while handling systems growing along multiple directions.

摘要

采用交替性质优化（POPT）方法来优化供体-受体取代的聚呋喃（PFu）的（超）极化率。结果进一步证明了交替POPT设计具有特定性质系统的能力，并验证了其准确性。在αzz最大化和αzz最小化的POPT中，所选单体呈现出清晰且一致的模式，这可能为未来基于PFu的材料设计提供有用的见解。结合POPT结果，交替POPT与现有的同时POPT之间的CPU时间比较进一步证明了交替POPT在处理沿多个方向增长的系统时的可靠性和效率。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/02e6bb707d95/molecules-30-02409-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/da2e5d146adc/molecules-30-02409-g0A1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/bd7c403a96ba/molecules-30-02409-g0A2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/8f95a0ffb1d4/molecules-30-02409-g0A3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/3726fd0f9957/molecules-30-02409-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/f521b39b4fd9/molecules-30-02409-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/2f27aff94da4/molecules-30-02409-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/d34d4953dae3/molecules-30-02409-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/02e6bb707d95/molecules-30-02409-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/da2e5d146adc/molecules-30-02409-g0A1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/bd7c403a96ba/molecules-30-02409-g0A2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/8f95a0ffb1d4/molecules-30-02409-g0A3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/3726fd0f9957/molecules-30-02409-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/f521b39b4fd9/molecules-30-02409-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/2f27aff94da4/molecules-30-02409-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/d34d4953dae3/molecules-30-02409-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c3e/12155877/02e6bb707d95/molecules-30-02409-g005.jpg

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本文引用的文献

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Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its Application.基于伸长法的交替多向自动性能优化过程及其应用
J Comput Chem. 2025 Feb 15;46(5):e70058. doi: 10.1002/jcc.70058.
2
Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofurans.导电低聚物的极化子态作为设计非线性光学材料的新方法：以低聚呋喃为例
Spectrochim Acta A Mol Biomol Spectrosc. 2024 Jan 5;304:123288. doi: 10.1016/j.saa.2023.123288. Epub 2023 Aug 20.
3
Covalent Organic Frameworks as Emerging Nonlinear Optical Materials.
共价有机框架作为新兴的非线性光学材料
Angew Chem Int Ed Engl. 2023 Apr 24;62(18):e202218974. doi: 10.1002/anie.202218974. Epub 2023 Feb 20.
4
Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules.从头多层次分层伸长法及其在 DNA 凸起与配体分子局部相互作用分析中的应用。
J Chem Phys. 2021 Jul 28;155(4):044110. doi: 10.1063/5.0050096.
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Recent developments in the PySCF program package.PySCF 程序包的最新进展。
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Recent developments in the general atomic and molecular electronic structure system.通用原子和分子电子结构系统的最新进展。
J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188.
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Automated property optimization via ab initio O(N) elongation method: Application to (hyper-)polarizability in DNA.通过从头算O(N)伸长方法实现自动性质优化：在DNA（超）极化率中的应用。
J Chem Phys. 2016 Jul 14;145(2):024107. doi: 10.1063/1.4956456.
8
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