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Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts
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UNSPECIFIED (2004) Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts. In: ESF Exploratory Workshop on New Perspectives on Aromaticity, EXETER, ENGLAND, JUL 05-09, 2003. Published in: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6 (2). pp. 289-294. doi:10.1039/b311255a ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/b311255a
Abstract
The aromatic character of the six smallest members of the of alpha,omega-bicyclopentadiene-polyacene series (1(n)) has been assessed using magnetic and energetic criteria. Current density maps (CTOCD-DZ/6-31G**//B3LYP/6-31G**) show that. along the series, the ring current changes from paratropic in pentalene (1(0)) and s-indacene (1(1)), through quenched in 1(2) and 1(3), to diatropic in 1(4) and 1(5). These changes are rationalised in terms of orbital contributions to current. Valence bond calculations (VB/6-31G//B3LYP/6-31G**) in which the pi system is composed of strictly atomic p-orbitals, show that the electronic structures in these homologous series can be described in terms of the two closed-shell Kekule resonance structures for the smallest molecules, but that in the larger molecules allyl-polyacene-allyl biradical structures prevail, owing to the larger resonance energies. This trend in electronic structure parallels the switch from paratropic to diatropic character.
Item Type: | Conference Item (UNSPECIFIED) | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | ||||
Publisher: | ROYAL SOC CHEMISTRY | ||||
ISSN: | 1463-9076 | ||||
Official Date: | 21 January 2004 | ||||
Dates: |
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Volume: | 6 | ||||
Number: | 2 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 289-294 | ||||
DOI: | 10.1039/b311255a | ||||
Publication Status: | Published | ||||
Title of Event: | ESF Exploratory Workshop on New Perspectives on Aromaticity | ||||
Location of Event: | EXETER, ENGLAND | ||||
Date(s) of Event: | JUL 05-09, 2003 |
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