Hexa-peri-benzocoronene with two extra K-regions in an ortho-configuration.
Chem Sci
; 11(47): 12816-12821, 2020 Oct 23.
Article
em En
| MEDLINE
| ID: mdl-34094476
ABSTRACT
There are three possible isomers for hexa-peri-hexabenzocoronene (HBC) with two extra K-regions, but only two of them have been reported, namely with the meta- and para-configurations. Herein, we describe the synthesis of HBC 4 with two extra K-regions in the ortho-configuration, forming a longer zigzag edge compared with the other two isomers. The structure of 4 was validated by laser desorption/ionization time-of-flight mass analysis and nuclear magnetic resonance spectra, as well as Raman and infrared spectroscopies supported by density functional theory calculations. The optical properties of 4 were investigated by UV/vis absorption and ultrafast transient absorption spectroscopy. Together with the analysis of aromaticity, the influence of the zigzag edge on the π-conjugation pathway and HOMO-LUMO gaps of the three isomers were investigated.
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MEDLINE
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En
Revista:
Chem Sci
Ano de publicação:
2020
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Article