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Exploring Aromaticity in Expanded Porphyrins: A Multidimensional Approach to Structure–Property Relationships.

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Title: Exploring Aromaticity in Expanded Porphyrins: A Multidimensional Approach to Structure–Property Relationships.
Authors: De Vleeschouwer, Freija, Desmedt, Eline, Alonso, Mercedes
Source: Chemistry - Methods; Dec2025, Vol. 5 Issue 12, p1-40, 40p
Subject Terms: AROMATICITY, PORPHYRINS, OPTICAL properties, ELECTRON delocalization, CHEMICAL properties, PHYSICAL & theoretical chemistry, NONLINEAR optical techniques
Abstract: Expanded porphyrins offer a unique platform for probing how (anti)aromaticity influences molecular properties. These macrocycles are remarkably flexible, capable of adopting diverse π‐conjugation topologies, including Möbius strip‐like and twisted Hückel structures, which are difficult to realize with regular porphyrins. Their rich redox chemistry facilitates the formation of congeneric macrocycles with (4n + 2) and (4n) π‐electrons, making them ideal systems for testing the practical limits of Hückel, Möbius, and Baird aromaticity rules. Spectroscopic properties are commonly employed to experimentally probe the ground‐ and excited‐state aromaticity of expanded porphyrins. Nevertheless, quantifying aromaticity remains challenging from both experimental and theoretical standpoints due to the intricate interplay between local and macrocyclic ring currents, which often leads to discrepancies between descriptors based on different criteria. This review summarizes our efforts to unravel the aromaticity fingerprint on the photophysical and nonlinear optical properties of expanded porphyrins. A multidimensional framework to quantify Hückel and Möbius aromaticity is first introduced, integrating global and local descriptors derived from the energetic, reactivity, magnetic, electronic, and structural criteria. The complex structure–property relationships between aromaticity and spectroscopic features across redox‐ and topology‐controlled expanded porphyrins are examined. Lastly, innovative approaches to uncover the driving forces governing the spectroscopic properties of diverse hexaphyrin databases are introduced. [ABSTRACT FROM AUTHOR]
Copyright of Chemistry - Methods is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Expanded porphyrins offer a unique platform for probing how (anti)aromaticity influences molecular properties. These macrocycles are remarkably flexible, capable of adopting diverse π‐conjugation topologies, including Möbius strip‐like and twisted Hückel structures, which are difficult to realize with regular porphyrins. Their rich redox chemistry facilitates the formation of congeneric macrocycles with (4n + 2) and (4n) π‐electrons, making them ideal systems for testing the practical limits of Hückel, Möbius, and Baird aromaticity rules. Spectroscopic properties are commonly employed to experimentally probe the ground‐ and excited‐state aromaticity of expanded porphyrins. Nevertheless, quantifying aromaticity remains challenging from both experimental and theoretical standpoints due to the intricate interplay between local and macrocyclic ring currents, which often leads to discrepancies between descriptors based on different criteria. This review summarizes our efforts to unravel the aromaticity fingerprint on the photophysical and nonlinear optical properties of expanded porphyrins. A multidimensional framework to quantify Hückel and Möbius aromaticity is first introduced, integrating global and local descriptors derived from the energetic, reactivity, magnetic, electronic, and structural criteria. The complex structure–property relationships between aromaticity and spectroscopic features across redox‐ and topology‐controlled expanded porphyrins are examined. Lastly, innovative approaches to uncover the driving forces governing the spectroscopic properties of diverse hexaphyrin databases are introduced. [ABSTRACT FROM AUTHOR]
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  Label:
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  Data: <i>Copyright of Chemistry - Methods is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/cmtd.202500064
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        Text: English
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      – SubjectFull: AROMATICITY
        Type: general
      – SubjectFull: PORPHYRINS
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      – SubjectFull: ELECTRON delocalization
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      – SubjectFull: NONLINEAR optical techniques
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      – TitleFull: Exploring Aromaticity in Expanded Porphyrins: A Multidimensional Approach to Structure–Property Relationships.
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            – D: 01
              M: 12
              Text: Dec2025
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              Y: 2025
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