Impact of different anchoring group on the optoelectronic properties of Zn-porphyrazine dyes: A theoretical study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-01 Epub Date: 2024-12-05 DOI:10.1016/j.comptc.2024.115018

Arunkumar Kathiravan , M. Nagalakshmi Gayathri , Madhu Deepan Kumar , Madhavan Jaccob

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Abstract

A series of novel dyes are designed by adding a carboxylic acid group (ZnPz01), methylene malonic acid substituent (ZnPz02), cyanoacrylic acid (ZnPz03), rhodanine-3-acetic acid (ZnPz04) and cyanoacrylic acid substituted rhodanine derivative (ZnPz05) at the 6th position of the isoindole unit of synthesized TT112 dye. Using wb97Xd/6-31g**, DFT and TDFT computations were performed after the functional are systematically benchmarked. This study elucidates how intramolecular hydrogen bonding in acceptors affects the properties of porphyrin sensitizers for DSSCs, with ZnPz04 rhodanine-3-acetic acid demonstrating optimal characteristics due to enhanced acceptor contribution to the LUMO and increased ICT, resulting in favorable energy levels and optical properties for DSSC applications. Additionally, the study underscores the significant impact of substituted anchoring groups on various optical properties and electronic characteristics, including B:Q band ratio, extinction coefficients, HOMO-LUMO energy gap, and planarity, influencing overall efficiency and performance.

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不同锚定基团对zn -卟啉染料光电性能影响的理论研究

在合成的TT112染料的异吲哚单元第6位上加入羧基（ZnPz01）、亚甲基丙二酸取代基（ZnPz02）、氰丙烯酸（ZnPz03）、罗丹宁-3-乙酸（ZnPz04）和氰丙烯酸取代罗丹宁衍生物（ZnPz05），设计了一系列新型染料。使用wb97Xd/6-31g**，系统地对功能进行基准测试后，进行DFT和TDFT计算。本研究阐明了受体分子内氢键如何影响DSSC中卟啉敏化剂的性能，ZnPz04罗丹宁-3-乙酸由于受体对LUMO的贡献增强和ICT的增加而表现出最佳特性，从而为DSSC应用带来了有利的能级和光学性能。此外，该研究还强调了取代锚定基团对各种光学性质和电子特性的显著影响，包括B:Q带比、消光系数、HOMO-LUMO能隙和面度，从而影响整体效率和性能。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.