Subject: SUMMARY: 195 Pt NMR calculations

From: "Valentin P. Ananikov" <[email-masked]>
Date: Sat, 4 May 96 10:43:02 +0300

Dear Netters,

        Some days ago I posted the following question:

>  I am looking for successful examples of theoretical calculations of 
>  195Pt chemical shifts, which are agree with NMR experiments. 

> Does someone know (or has) a program to calculate the 'real' values of 
> chemical shifts? 
> Could you, please, recommend me some literature about this subject as a 
> start point?

Here are the answers. Thank you very much for all authors !!!
If anyone has other interesting information concerning with this subject,
please let me know.

sincerely,
Valentin.

MESSAGE 1
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>From [email-masked] Mon Apr 29 23:58:15 1996
From: [email-masked]
Subject: Re: CCL:Calculation 195Pt chemical shift
To: [email-masked]
Date: Mon, 29 Apr 1996 13:38:25 -0600 (MDT)
Reply-To: [email-masked]                       (Georg Schreckenbach)
Content-Length: 1820      

Dear Valentin,

>   I am looking for successful examples of theoretical calculations of 
>   195Pt chemical shifts, which are agree with NMR experiments. 

I doubt that you will find anything in this respect. Calculations of 
heavy element compounds are still very rare. Such a heavy nucleus 
definitely needs the inclusion of relativistic effects. So far, I am aware
of only two first-principle programs that can do this: M. Kaupp's
implementation using effective core potentials (therefore only useful
for ligand NMR) and our work (IJQC, submitted). We haven't looked at
195Pt though.
It is possible that Nakatsuji et al. have done something on 195Pt. But
if so, then without relativity, and usually with very small (too small?)
basis sets.

Exhaustive reviews containing about any chemical shift/shielding calculation
are the annual reviews by C. Jameson   in 
  Specialist Reports on Nuclear Magnetic Resonance Ed. by G.A.Webb,
Royal Society of Chemistry (one volume per year).

A good general starting point for the theoretical description of
NMR chemical shifts are reviews by D.B. Chesnut, e.g. in:
Annual Reports on NMR Spectroscopy, Vol. 29, Academic Press 1994, p. 71

as well as a whole book on the topic:
"Nuclear Magnetic Shielding and Molecular Structure", NATO ASI C386,
Kluwer Academic Publishers 1993.

Yours, Georg

P.S.   I am looking forward to your summary.

==============================================================================
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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MESSAGE 2
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>From [email-masked] Tue Apr 30 13:21:01 1996
Date: 30 Apr 1996 10:17:58 +0000
From: "E.A.Moore (Elaine Moore)" <[email-masked]>
Subject: Pt chemical shift
To: valentin <[email-masked]>

There are several programs available for calculating chemical shielding from
which chemical shift can be obtained by subtracting the chemical shielding of a
reference compound. Gaussian94 has GIAO as an option, RPAC can be obtained from
Aage Hansen at Copenhagen and I think there is the facility to calculae nmr
chemical shieldings in turbomole.
However Pt is a difficult nucleus. Most calculations are reasonably reliable for
H-F although even O, N and F cause problems in some molecules such as O3 and N2O
where a second order calculation is necessary. Calculations on P and Si are
becoming more reliable, but transition metals are difficult. Nakatsuji has
written a long series of papers in which he has calculated transition metal
chemical shifts with apparent success but these are mostly d0 or d10 species. To
calculate Pt chemical shifts, ideally you would need to include relativistic
effects and would need at least to perform second order calculations and include
spin-orbit coupling effects. All-electron calculations would be far too large to
perform on any system that you may have access to. You could investigate ECP
calculations.
Elaine A. Moore
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MESSAGE 3
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>From [email-masked] Thu May 02 16:03:40 1996
Date: Thu, 2 May 1996 09:47:34 +0200
From: [email-masked]
To: [email-masked]

>From Milion Nathalie
Laboratoire de Chimie theorique
Universite Henri Poincare
Nancy, France
Tel : 83 91 25 96

                        Dear Mister Ananikov

In response to your mail, I send you some references. I work on
theoritical calculation of nmr chemical shift, and use the last version
of Gaussian (Gaussian 95) which calculates this at Hartree Fock level. If
you want to reach correlated level, you could use ACES II program,
finalize by Jurgen Gauss.I have find 4 papers of Jurgen Gauss which
explain his program :

" Coupled-Cluster calculations of nuclear magnetic resonance chemical
shifts" by Gauss and Stanton in J.Chem.Phys.
"GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calculations of nuclear magnetic
shielding constants" by Gauss im chemical phisics letter 229 (1994) 198-203
"Effects of electron correlation in the calculation of nucl. magn.
resonance chemical shift" by Gauss in J.Chem.Phis.99(5), 1 september 1993
"Calculation of nmr chemical shifts at second-order many-body
perturbation theory using gauge-including atomic orbitals" by Gauss in
Chemical Physics Letters volume 191 number 6, 17 april 1992

                Sincerely yours,

                        Nathalie Milion
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