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.

Full text not available from this repository.

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)
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Journal or Publication Title:	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publisher:	ROYAL SOC CHEMISTRY
ISSN:	1463-9076
Date:	21 January 2004
Volume:	6
Number:	2
Number of Pages:	6
Page Range:	pp. 289-294
Identification Number:	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
URI:	http://wrap.warwick.ac.uk/id/eprint/8785

Data sourced from Thomson Reuters' Web of Knowledge

Request changes to a record

Actions (login required)

View Item