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- W4387667592 abstract "Synthesis of core‐modified 28π non‐fused hexaphyrin is reported. The optical and 1H NMR spectral analysis reveals the non‐aromatic nature of the macrocycle in its freebase form at 298K. However, upon lowering the temperature to 193K a partial aromaticity was observed in 1H NMR experiment. The structural elucidations for the freebase macrocycle also justify the non‐aromaticity of the freebase hexaphyrin, where the thiophene units of the 1,2 diphenyl 1,2 dithienyl ethene moiety is deviated maximum from the overall macrocyclic framework. Protonation on the imino pyrrolic nitrogens results in single crystal X‐ray structures of the hexaphyrin which shows an essential distortion in macrocyclic framework needed for the effective π‐electron delocalization, attaining Möbius aromaticity. The Nucleus Independent Chemical Shift (NICS) values for the freebase and protonated macrocycles are ‐2.0 ppm and ‐5.6 ppm. The Anisotropy Induced Current density shows the clockwise delocalization of current density vectors. Overall, the spectral, structural and theoretical analysis suggests nonaromatic in freebase and Möbius aromatic nature of the protonated hexaphyrin." @default.
- W4387667592 created "2023-10-17" @default.
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- W4387667592 date "2023-10-16" @default.
- W4387667592 modified "2023-10-17" @default.
- W4387667592 title "28π Non‐Fused Hexaphyrin: Synthesis, Protonation Triggered Möbius Aromaticity and Structural Properties" @default.
- W4387667592 doi "https://doi.org/10.1002/ejoc.202300870" @default.
- W4387667592 hasPublicationYear "2023" @default.
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