English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Open

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

The important and perspective molecular building blocks composed of hexaphenylbenzenes (HPBs) or their oxidized derivatives, hexa-peri-hexabenzocoronenes (HBCs), and metalloporphyrins have recently received significant attention of the researchers. In this study, motivated by recent findings, we have addressed the modifications of structures and properties of HBC-porphyrin compounds by using instead of aromatic porphyrins antiaromatic 20π isophlorin derivatives of thiophene or selenophene. We have reported the first comparative computational investigation of the following systems: (i) HBC with one non-metallated aromatic porphyrin, P(N 4 H 2 ), unit, HBC-P(N 4 H 2 ), (ii) HBC with one S-core-modified antiaromatic porphyrin (S-isophlorin), PS 4 , unit, HBC-PS 4 , and (iii) HBC with one Se-core-modified antiaromatic porphyrin (Se-isophlorin), PSe 4 , unit, HBC-PSe 4 . The study has been done employing the B3LYP/6-31G* approach (in the gas phase and in the implicit solvents, benzene and dichloromethane), and comparison with the B3LYP/6-31G** and B3LYP/6-311G* approaches was performed, where relevant. The effects of the core-modified antiaromatic isophlorins on the structures, electronic, and other properties, potentially including reactivity, of the whole building block HBC-isophlorin have been shown to be quite pronounced and to be noticeably stronger than the effects of the original aromatic non-metallated porphyrin. Thus, we have demonstrated theoretically that the complete porphyrin core-modification with other elements, this time with S and Se leading to the formation of the antiaromatic isophlorins, should be considered as a promising way for modifying and tuning structures, electronic properties and reactivity of the hexabenzocoronene-porphyrin(s) building blocks.

Hexabenzocoronene functionalized with antiaromatic S- and Se-core-modified porphyrins (isophlorins): comparison with the dyad with regular porphyrin