Symmetry 2009, 1(2), 226-239; doi:10.3390/sym1020226
Article

Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures

1,2,* email and 3
Received: 10 November 2009; Accepted: 27 November 2009 / Published: 11 December 2009
(This article belongs to the Special Issue Aromaticity and Molecular Symmetry)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
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MDPI and ACS Style

Sebastiani, D.; Parker, M.A. Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures. Symmetry 2009, 1, 226-239.

AMA Style

Sebastiani D, Parker MA. Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures. Symmetry. 2009; 1(2):226-239.

Chicago/Turabian Style

Sebastiani, Daniel; Parker, Matt A. 2009. "Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures." Symmetry 1, no. 2: 226-239.

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