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|Title: ||Aromaticity of giant polycyclic aromatic hydrocarbons with hollow sites: Super ring currents in super-rings.|
|Authors: ||HAJGATO, Balazs|
|Issue Date: ||2006|
|Citation: ||CHEMISTRY-A EUROPEAN JOURNAL, 12(22). p. 5757-5769|
|Abstract: ||We present a systematic theoretical study based on semi-empirical, Hartree–Fock (HF), and density functional theory (DFT) models of a series of polycyclic aromatic hydrocarbons (PAHs) that exhibit hollow sites. In this study we focus particularly on the magnetic criteria of aromaticity, namely 1H NMR and nucleus-independent chemical shifts (NICS), and on their relationships with other electronic
properties. The computed shifts and NICS indices indicate that an external magnetic field induces exceptionally strong ring currents in even-layered
PAH doughnuts, in particular in the layer directly adjacent to the central hole of double-layered compounds.
These exceptionally strong ring currents
also correlate with particularly
small HOMO–LUMO gaps and electronic
excitation energies and to abnormally
high polarizabilities, indicating in
turn that these compounds have a
more pronounced metallic character.
Comparison is made with further depictions
of aromaticity in these systems
and in –annulene rings by employing
topological, structural, and energetic
|ISI #: ||000239481600009|
|Type: ||Journal Contribution|
|Validation: ||ecoom, 2007|
|Appears in Collections: ||Research publications|
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