Subject: Paramagnetic NMR

From: [email-masked]
Date: Mon, 16 Oct 2000 13:55:00 +0200

Hello everybody,

we are studying a paramagnetic chromium molecule using DFT calculations and
proton NMR experiments. There are some unresolved apparent discrepancies
between the results, and one way out could involve calculating the NMR
spectra as well as measuring them. However, I have not been able to find
any software capable of calculating NMR spectra of open-shell molecules.
Any help is gratefully appreciated.

Best regards,

Ole Swang

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Ole Swang                          Research Scientist, Dr. Scient.
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SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry
P. O. Box 124 Blindern, N-0314 Oslo, Norway
Phone: +47 22 06 74 29  Fax: +47 22 06 73 50
Email: [email-masked]
URL: http://www.sintef.no/units/chem/catalysis_oslo/ole.html
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