1-(4-(N-[para-methoxyphenyl]-N-aminoxyl)phenyl)pyrrole

Crystal analysis by Zeynep Delen, assisted by Dr. Peter Khalifah.

This molecule made by Zeynep Delen to investigate the effect of pyrrole (heterocycle) substitution on the
molecular magnetism and spin delocalization for a conjugated nitroxide. The system shows crystallographic
chains that involve nitroxide to aryl CH contacts, and nitroxide to nitroxide contacts.
Interestingly, the nitroxide-nitroxide contacts form a nearly symmetrical 2-D lattice.
Magnetic studies suggest 2-D planar AFM exchange. There is little spin density on the pyrrole ring,
based on computations and ESR spectral studies. However, there is significant spin delocalization onto both aryl rings.


Structural Manipulations

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See also the Lahti group WWW page for further crystal data.

CIF-derived Tables of crystallographic data
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Download Mercury file for this molecule

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