二噻吩吡咯基D-π-A-π-D化合物的结构-性质分析：电子和非线性光学响应与先进的基于python的可视化

IF 3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-06-17 DOI:10.1016/j.jmgm.2025.109113

Kamal Ziadi, Abdellatif Aouragh, Abdelatif Messaoudi

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引用次数: 0

摘要

采用DFT和TDDFT方法研究了dtp基D-π-A-π-D化合物的电子结构和非线性光学性质。在1064 nm和1907 nm处分析了吸电子受体对电荷转移和NLO效率的影响。考察了偶极矩、极化率、第一超极化率、超极化率密度（βxx22）和总态密度（TDOS）等关键性质。在确定关键空间分布后，通过体积电子密度数据量化区域贡献。通过基于python的工具KZ.py对三维和二维可视化图像进行分析，检测供体-受体相互作用和共振效应对提高NLO性能至关重要。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations

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Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations

This study investigates the electronic structure and nonlinear optical (NLO) properties of DTP-based D-π-A-π-D compounds using DFT and TDDFT methods. The influence of electron-withdrawing acceptors on charge transfer and the NLO efficiency were analyzed at 1064 nm and 1907 nm. Key properties, including dipole moments, polarizability, first hyperpolarizability, hyperpolarizability density (βxx²²), and total density of states (TDOS), were examined. Regional contributions were quantified from volumetric electron density data after identifying key spatial distributions. 3D and 2D visualizations are presented, which were analyzed by Python-based tools KZ.py to detect the donor-acceptor interactions and resonance effects critical importance to improve the NLO performance.

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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.