Subject: Summary: Transition metal Shielding Calculation

From: "Jerry C.C. Chan" <[email-masked]>
Date: Mon, 25 Nov 1996 10:20:55 -0400 (AST)

Dear Netters,

	Below please find the summary of DFT shielding 
calculation of transition metal nuclei.  Thanks are due to Pascal and Georg.

Jerry

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Concerning the DeMon-NMR program which performs DFT calculations of
chemical shielding :

1. V. G. Malkin, O. L. Malkina, M. E. Casida and D. R. Salahub, J. Am.
Chem. Soc. , 116, 5898 (1994).

2. V. G. Malkin, O. L. Malkina, L. A. Eriksson and D. R. Salahub,"The
calculation of NMR and ESR spectroscopy parameters using Density Functional
Theory" in Modern Density Functional Theory : a tool for chemistry 2, Coll.
Theoretical and computational chemistry J.M. Seminario and P. Politzer Eds.
(Elsevier, Amsterdam, 1995).

Regards

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Pascal HEBANT

Laboratoire d'Electrochimie et de Chimie Analytique
Ecole Nationale Superieure de Chimie de Paris
11 rue Pierre et Marie Curie                            75005 Paris FRANCE

tel:+33 - 01 44 27 66 94                             fax: +33 - 01 44 27 67 50
http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html
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From [email-masked] Nov 25 10:19:11 1996
Date: Wed, 20 Nov 1996 10:28:37 -0700
From: [email-masked]
To: [email-masked]
Cc: [email-masked]
Subject: Re: CCL:Transition metal Shielding Calculation

Hi Jerry, this is a subject that has been pursued only recently.
We have done some work; so far mainly on the ligands of transition
metal complexes and on 77Se (let me know if you need these references). We have
one paper in print in Int.J.QuantumChem.1996 that contains calculations
on M(C))6 and MO4n-, M=Cr,Mo,W, among others.
   Further, please look for papers by Michael Buhl (or Buehl, it
is an "Umlaut u" that my ASCII can't do), he did quite a lot
an metal NMR recently, e.g. Helvetica Chimica Acta 1996,79,742 (57Fe) or
Organometallics 1996,91,778 (91Zr).
   Finally, a good place to look are the annual reviews on NMR
calculations by C.Jameson, in Specialist Reports on NMR Spectroscopy,
edited by G.A.Webb, Royal Society, London, (annually 1980 - ...).

Please summarize your findings to the list!

Yours, Georg
--
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Georg Schreckenbach                      Tel: (Canada)-403-220 8204
Department of Chemistry                  FAX: (Canada)-403-289 9488
University of Calgary                    Email: [email-masked]
2500 University Drive N.W.,  Calgary,  Alberta,  Canada,  T2N 1N4
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