The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivatives

IF 3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-03-26 DOI:10.1016/j.jmgm.2025.109037

Haoran Ni, Yaochuan Wang, Ding Zhang, Xue Sun, Yizhuo Wang, Yu Li, Dajun Liu, Xuesong Xu

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Abstract

In this work, three D-π-A-π-D structural Diketo-Pyrrolo-Pyrrole (DPP) derivatives have been designed and simulated, which have the same electron acceptor and donor connected by different π-conjugated bridges. The intramolecular charge transfer (ICT) effects of different electron transport structures on the nonlinear optical response as well as the mechanism have been explored. The results show that a suitable electronic transport structure can enhance the nonlinear optical response of the molecules and expand the absorption spectrum to the long wavelength range, which is of great significance for the practical applications. Impressively, the TDM and CDD maps of molecule constructed with thiophene as π-conjugated bridge exhibit striking excitation response, intense ICT effect as well as a minimal band gap value. The results in this work provide valuable references for the design and synthesis of novel nonlinear optical materials by modifying the electron channel structures.

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π共轭桥对双酮-吡咯-吡咯衍生物光吸收和电荷转移特性的影响

本文设计并模拟了3个D-π-A-π-D结构的双酮-吡咯（DPP）衍生物，它们具有相同的电子受体和电子给体通过不同的π共轭桥连接。探讨了不同电子传递结构对非线性光学响应的分子内电荷转移效应及其机理。结果表明，合适的电子输运结构可以增强分子的非线性光学响应，并将吸收光谱扩展到较长的波长范围，这对实际应用具有重要意义。令人印象深刻的是，以噻吩为π共轭桥的分子的TDM和CDD图表现出显著的激发响应、强烈的ICT效应和极小的带隙值。研究结果为通过修饰电子通道结构来设计和合成新型非线性光学材料提供了有价值的参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.