Issue 4, 2000
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

The EPRD parameter as a measure of spin delocalization in cyclopentane-1,3-diyl triplet diradicals with extended conjugation π-type substituents

Waldemar Adam,a   Claus van Barnevelda  and  Oliver Emmert*a  

* Corresponding authors

a Institut für Organische Chemie, Universität Würzburg, Am Hubland, Internet: http://www.organik.chemie.uni-wuerzburg.de, Würzburg, Germany
E-mail: adam@chemie.uni-wuerzburg.de
Fax: 0931-888-4756

Abstract

π-Substituted cyclopentane-1,3-diyl triplet diradicals 2 were readily prepared from the corresponding azoalkanes 1 by photodenitrogenation in a 2-methyltetrahydrofuran matrix at 77 K. The D values of these triplet diradicals, obtained from the EPR spectra under matrix isolation, depend on the π substituent in the order butadienyl > 2-anthryl > vinyl > 2-naphthyl > phenyl. Good linear correlations of the D values have been obtained with the reported hyperfine coupling constants (α-hfc), with the ab initio (B3LYP) spin densities for the corresponding monoradicals 3, and with the radical stabilization energies (RSE). The present results for these extended π systems are compared with those for previously reported heteroaryl-substituted triplet diradicals.

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Article information

DOI
https://doi.org/10.1039/A909845C
Article type
Paper
Submitted
15 Dec 1999
Accepted
11 Feb 2000
First published
13 Mar 2000

J. Chem. Soc., Perkin Trans. 2, 2000, 637-641

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The EPR D parameter as a measure of spin delocalization in cyclopentane-1,3-diyl triplet diradicals with extended conjugation π-type substituents

W. Adam, C. van Barneveld and O. Emmert, J. Chem. Soc., Perkin Trans. 2, 2000, 637 DOI: 10.1039/A909845C

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