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

Author(s): Daniel Sebastiani | Matt A. Parker

Journal: Symmetry
ISSN 2073-8994

Volume: 1;
Issue: 2;
Start page: 226;
Date: 2009;
Original page

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

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.
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