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 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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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.