title: Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning.
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.
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA. a.i.boldyrev@usu.edu.
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Ivanov
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev
mesh_terms: D000465:Algorithms; D004583:Electrons; D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011166:Porphyrins