Theoretical aspects of the structure of polymeric phthalocyanines

Abstract

Recent work on theoretical aspects of the structure of planar and stacked polymeric phthalocyanines is discussed. The regular structure of planar bridged polymeric phthalocyanines can be described mathematically by assuming the whole molecule placed in a Cartesian coordinate system. The resulting structure model agrees with analytical data. For example, the equationn=64/v2, wheren is the number of phthalocyanine macrocycles in a planar bridged polymeric phthalocyanine andv (derived from IR spectra) is the number of end group-carrying bis(phthalonitrile) units per phthalocyanine ring, is derived from this model. An extended structure model yields fractal dimensions for planar bridged polymeric phthalocyanines. The positions of the bridges or substituents in bridged planar polymeric phthalocyanines cause different symmetries and different numbers of positional isomers for which equations are derived. Linear bridged and rectangular planar polymeric phthalocyanines have approximatelyid/4 isomers, while square bridged planar polymeric phthalocyanines possess aboutid/8 isomers. Stacked substituted polymeric phthalocyanines have approximatelyid/16 isomers, whereid is the number of isomers which can be drawn on paper (id=2m;m is the number of substituted phathalonitrile monomers in the polymeric phthalocyanine). The possible symmetries for polymeric planar and stacked phthalocyanines are discussed. Previous discussions of symmetry and numerical notation of stacked polymeric phthalocyanines with tetrasubstituted phthalocyanine rings are extended in this work.