Issue 36, 2010
From the journal:

Physical Chemistry Chemical Physics

Aromaticity of substituted fulvene derivatives: substituent-dependent ring currents†

Tadeusz M. Krygowski,a   Wojciech P. Oziminski,*bc   Marcin Palusiak,d   Patrick W. Fowler*e  and  Andrew D. McKenziee  

* Corresponding authors

a Department of Chemistry, University of Warsaw, Pasteura 1, 02 093 Warsaw, Poland

b National Medicines Institute, Chełmska 30/34, 00 725 Warsaw, Poland
E-mail: wojozim@gmail.com

c Institute of Nuclear Chemistry and Technology, Dorodna 16, 03 195 Warsaw, Poland

d Department of Chemistry, University of Łódź, ul. Pomorska 149/153, 90236 Łódź, Poland

e Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK
E-mail: p.w.fowler@sheffield.ac.uk

Abstract

Fulvene is a non-aromatic molecule, but variation of the electron-donating/withdrawing power of substituents exo to the five-membered ring can drive the system between the extremes of aromatic and antiaromatic, as judged by prediction of fully developed diatropic and paratropic ring currents through ab initio calculations made at the ipsocentric 6-31G**/CTOCD-DZ CHF level.

Graphical abstract: Aromaticity of substituted fulvene derivatives: substituent-dependent ring currents

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Article information

DOI
https://doi.org/10.1039/C003686B
Article type
Paper
Submitted
26 Feb 2010
Accepted
06 May 2010
First published
08 Jul 2010

Phys. Chem. Chem. Phys., 2010,12, 10740-10745

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Aromaticity of substituted fulvene derivatives: substituent-dependent ring currents

T. M. Krygowski, W. P. Oziminski, M. Palusiak, P. W. Fowler and A. D. McKenzie, Phys. Chem. Chem. Phys., 2010, 12, 10740 DOI: 10.1039/C003686B

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