Subject: compilations of NMR data for organometallics

From: [email-masked] (Kaupp Martin)
Date: Tue, 2 Aug 1994 12:22:21 -0400 (EDT)

Dear netters,

We have embarked on a project of calculating ligand NMR chemical shifts
for organometallics "ab initio" using density functional techniques. 
Right now, we are in the process of validation of the method, i.e.
calculating a reasonably large number of molecules to see
how good our method works.

Up to now, we have mainly looked into 13C shifts, taken largely from
B.E. Mann, B.E. Taylor "13C NMR data for organometallic compounds", 1981.
Is anyone aware of more recent compilations? Apart from 13C data, I'm
also looking for 1H, 31P, 19F data, possibly also N and O or the metal
itself. In particular, we need relatively small molecules (e.g.
mononuclear carbonyl-, methyl or cyano-complexes, etc.) to be able to
check as many species as possible with our computational resources.
Knowledge of structural data (gas-phase or X-ray structure) would be nice
but is not mandatory.
It doesn't matter whether the metal is from the first, second or
third TM row, or a heavy main group metal.
Apart from shifts, coupling constants would certainly also be of
interest to us. One particularly important set of data would be
1H-data of classical or nonclassical transition metal hydrides.

We would be very grateful to anybody who could point us to recent
compilations of such NMR data. Please mail to me. If I get sufficient
response, I'll summarize to the net.

Regards, Martin Kaupp

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*   Dr. Martin Kaupp                                       *
*   Departement de chimie                                  *
*   Universite de Montreal       Fax  (514) 343-2468       *
*   C.P. 6128, Succ. A                                     *
*   Montreal, Quebec  H3C 3J7                              *
*   Canada                                                 *
*                  email [email-masked] *
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