Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems

Chen, Minmin; Liu, Jinglin; Song, Peng; Li, Yuanzuo

doi:10.1016/j.molstruc.2024.139498

Journal of Molecular Structure

2025

DOI: 10.1016/j.molstruc.2024.139498

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Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems

Minmin Chen,

Jinglin Liu,

Peng Song

et al.

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2025

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Cited by 5 publications

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Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study

Zeng,

Shao,

Zhao

et al. 2025

J of Physical Organic Chem

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Inspired by distinguished characteristics of novel optical materials, there has been significant research interest in organic molecules that present excited‐state intramolecular proton transfer (ESIPT) properties. Given the vital effects of substituent effect on molecular designs, in this study, we focus on probing into excited state behaviors of NHBQ‐NO2 (i.e., submitted by strong electron‐withdrawing group ‐NO2) and NHBQ‐NH2 (i.e., submitted by strong electron‐donating group ‐NH2). Exploring hydrogen bonding effects via photoexcitation, we verify the impact of substituent effect (‐NO2 and ‐NH2) on interactions involving photo‐induced hydrogen bonding effects, redistribution of charges, and associated phenomena related to ESIPT reaction. By comparing and quantifying the barriers for reactions in relative excited state, our results indicate electron‐donating substituent ‐NH2 enhances the ESIPT reaction for NHBQ fluorophore.

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Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study

Zeng,

Shao,

Zhao

et al. 2025

J of Physical Organic Chem

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Effect of π-Bridge Chain Rearrangement in a Sensitizer on Photovoltaic Performance of Dye-Sensitized Solar Cells

Zhu,

Liu,

et al. 2024

Langmuir

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Molecular engineering and structure–property relationship based on D–A chlorophyll derivative and the application in organic solar cells

Zhang,

Li,

Song

et al. 2024

Phys. Chem. Chem. Phys.

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Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems

Cited by 5 publications

References 92 publications

Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study

Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study

Effect of π-Bridge Chain Rearrangement in a Sensitizer on Photovoltaic Performance of Dye-Sensitized Solar Cells

Molecular engineering and structure–property relationship based on D–A chlorophyll derivative and the application in organic solar cells

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Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems

Cited by 5 publications

References 92 publications

Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study

Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study

Effect of π-Bridge Chain Rearrangement in a Sensitizer on Photovoltaic Performance of Dye-Sensitized Solar Cells

Molecular engineering and structure–property relationship based on D–A chlorophyll derivative and the application in organic solar cells

Contact Info

Product

Resources

About

Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study

Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study