From:	willsd ^at^ conrad.appstate.edu
Date:	Tue, 28 Nov 1995 10:51:13 -0400 (EDT)
Subject:	Re: CCL:NMR calculation-ISOTROPIC and ANITROSOPY

On Tue, 28 Nov 1995, Mori Seiji wrote:

>   Dear Sirs,
>
>  I posted to CCL about the methods of NMR calculation a fey days ago , and
> had an other question.
> In G94, I tried to calculate the chemical shifts , there are magnetic
> shieldings
snip...
> Would you please tell me the physical meaning of isotropic  and anitrosopy,
> and which is an equivalent of the experimental chemical shift? It is better
> that
> you show the references.
>
>     Sincerely yours,
>     Seiji Mori
> ####################################################
>
snip...
>   email:smori (+ at +) chem.s.u-tokyo.ac.jp

Seiji:
I ran into this proble recently and have a suggestion:
1) You need the isotropic part of the shielding tensor.
2) Chemical shifts can be calculated from this isotropic part using some
simple theory:  I recommend the information in chapter 2 of :
Multinuclear NMR, J. Mason Ed., Plenum Press, New York, 1987.
You will also need the isotropic shielding for the chemical shift
standard for your nucleus. (In my case it was (EtO)2.BF3 for 11B NMR).

Steve Williams
Chemistry
Appalachian State University
Boone, NC 28608
willsd : at : appstate.edu



Similar Messages
12/08/1995:  Summary for NMR isotropy and anitrosopy
11/28/1995:  NMR calculation-ISOTROPIC and ANITROSOPY
11/30/1995:  Chemical Shift and Shielding Calculations. 
12/08/1995:  CCL:NMR shift and coupling constant calculation
07/31/1999:  Re: CCL:SUMMARY OF NMR SHIFTS, MP2 cf. HF
07/28/1999:  SUMMARY OF NMR SHIFTS, MP2 cf. HF
06/12/1996:  NMR shielding calculations- Summary
04/18/1995:       C-13 and other chemical shifts
07/14/1993:  Simulating NMR spectra
05/04/1996:  Pt chemical shift


Raw Message Text