Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne SubstructuresReportar como inadecuado




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1

Physics Department, Free University Berlin, Arnimallee 14, 14195 Berlin, Germany

2

MPI Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

3

Department of Chemistry and Biochemistry, San Diego State University, San Diego, CA 92182, USA





*

Author to whom correspondence should be addressed.



Abstract We have studied a series of bridged phenylacetylene macrocycles with topologies based on Platonic and Archimedean polyhedra, using density functional calculations to determine both their molecular structure and their electronic response to external magnetic fields NICS maps. We are able to elucidate the interplay of aromaticity and anti-aromaticity as a function of structural parameters, in particular the symmetry properties of the intramolecular bond connectivities, in these compounds.

Keywords: aromaticity; nucleus independent chemical shifts; density functional theory calculations; phenylacetylene; graphyne aromaticity; nucleus independent chemical shifts; density functional theory calculations; phenylacetylene; graphyne





Autor: Daniel Sebastiani 1,2,* and Matt A. Parker 3

Fuente: http://mdpi.com/



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