New electron delocalization tools to describe the aromaticity in porphyrinoids.

@article{casademontreig2018NewED,
  title={New electron delocalization tools to describe the aromaticity in porphyrinoids.},
  author={irene casademont-reig and Tatiana Woller and Julia Contreras‐Garc{\'i}a and Mercedes Alonso and Miquel Torrent‐Sucarrat and Eduard Matito},
  journal={Physical chemistry chemical physics : PCCP},
  year={2018},
  volume={20 4},
  pages={
          2787-2796
        }
}
The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight conformers. One of the main challenges in these large π-conjugated structures is identifying the most conjugated pathway because, among aromaticity descriptors, there are very few that can be applied coherently to this variety of conformers. In this paper, we have investigated the conjugated pathways in nine… 
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42 Citations

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Computational methods and mechanistic insights provide a basis for the systematic exploration of the physicochemical properties of porphyrinoids as a function of the number, relative orientation, and degree of macrocycle-π-conjugation of β-substituents, in general, and for dilactone-based poiryrinic chromophores, in particular.

Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems

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A computational study focuses on a series of Hückel porphyrinoids to assess the relationship between aromaticity, UV/vis absorption spectra and nonlinear properties, finding that aromaticity dictates the photophysical properties in porphyrs, whereas it is not the only factor determining the magnitude of NLO properties.

Triplet State Baird Aromaticity in Macrocycles: Scope, Limitations, and Complications

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