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

IF 2.7 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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引用次数: 0

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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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.