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Updated: Apr 27, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning
Alexander S Ivanov1, Alexander I Boldyrev
1Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA. a.i.boldyrev@usu.edu.
Abstract:
The adaptive natural density partitioning (AdNDP) method has been applied for the first time to porphyrinoids in order to describe their aromaticity. The analysis of π-electron system reveals that aromaticity of annulene originates from 6-π-electron delocalization, while aromaticity of porphyrin can be better described in terms of local aromaticities of the appended 6-π-electron pyrrolic heterocycles and 6-π-electron central fragment. The patterns of chemical bonding for porphyrinoids obtained by AdNDP are consistent with chemical intuition and lead to unique and compact graphic formulas.
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