Subject: Summary:Trasition Metals NMR shifts

From: Daniel Lopes Bhering <[email-masked]>
Date: Tue, 8 Aug 2000 01:56:52 -0300

Dear CCLs:

I would to thanks to the answers of my question in CCL

> I would like to get some references of ab initio NMR calculations in
> organometals compounds. Does anyone can help me?

Thanks for Dr. Georg Schreckenbach (CLRC Daresbury Laboratory) and Dr.
Arvydas Tamulis (ITPA, Lithuania)

Dr. Georg Schreckenbach wrote:
>
>In case you include DFT into 'ab initio', there are a number of 
>NMR calculations available. Perhaps your best choice is to start 
>from the (DFT-NMR) reviews: 

>Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71 
>(I'd be happy to send you a copy, either paper or pdf  ...) 
>Buhl, M. et al., J. Comp. Chem. 1999, 20, 91 
>Kaupp et al. in: Encyclopedia of Computational Chemistry, 
>Vol. 3, p. 1857 

>I could send you a couple of references to the original literature 
>as well but if you search for M. Buhl (or Buehl, it is an Umlaut-U), 
>M. Kaupp, T. Ziegler, and E. Oldfield, you'll get a pretty good 
>start. 

>If your 'ab initio' excludes DFT, then what you'll find will be few 
>and far between - and not very accurate, see also the article by 
>Kaupp et al. 
*******************************************************************************

Dr. Arvydas Tamulis wrote:

> We are doing now not good proton NMR calculations of biliverdine
> derivatives using Gaussian 98.
> Not good, because G98 in principle does not account most relativistic
> terms in open shell systems.
> Currently our collegue Zilvinas RINKEVICIUS wrote formulae for exact
> evaluation of all relativistic terms and starting to make program
> suplementing DALTON package which calculating little better NMR in
> comparison with G98.
>
> Please send us summary of your received responses from other authors
> because we are interesting in developing of NMR calculations and wish to
> know the real state in this field.
>

******************************************************************************************

Thanks again 

Daniel L. Bhering

---

From: Georg Schreckenbach <"h.g.schreckenbach"@dl.ac.uk (Georg Schreckenbach)>
Date: Mon, 04 Jun 2001 17:40:13 +0100

Dear Dr. Tamulis,

(and sorry for posting this to the list - the E-mail was not
given in the summary)

> > terms in open shell systems.

You can do relativistic DFT-NMR calculation with the current version of
the ADF code (http://www.scm.com/) - in case you don't mind using
DFT .... I can send you some of our references in case you are interested.

Best regards, Georg