Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures
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چکیده
منابع مشابه
Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures
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 p...
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7 ABSTRACT: Vibrational frequencies can be measured and calculated with 8 high precision. Therefore, they are excellent tools for analyzing the electronic 9 structure of a molecule. In this connection, the properties of the local 10 vibrational modes of a molecule are best suited. A new procedure is described, 11 which utilizes local CC stretching force constants to derive an aromaticity 12 ind...
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ژورنال
عنوان ژورنال: Symmetry
سال: 2009
ISSN: 2073-8994
DOI: 10.3390/sym1020226