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

Symmetry

Daniel Sebastiani¹ 

[1] ¹Physics Department, Free University Berlin, Arnimallee 14, 14195 Berlin, Germany ²MPI Polymer Research, Ackermannweg 10, 55128 Mainz, Germany ³Department of Chemistry and Biochemistry, San Diego State University, San Diego, CA 92182, USA

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

DOI  :  10.3390/sym1020226

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.