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Issue 32, 2014
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Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning

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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.

Graphical abstract: Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning

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Publication details

The article was received on 16 May 2014, accepted on 01 Jul 2014 and first published on 01 Jul 2014


Article type: Paper
DOI: 10.1039/C4OB01018C
Author version available: Download Author version (PDF)
Citation: Org. Biomol. Chem., 2014,12, 6145-6150
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    Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning

    A. S. Ivanov and A. I. Boldyrev, Org. Biomol. Chem., 2014, 12, 6145
    DOI: 10.1039/C4OB01018C

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