Subject: NMR Shielding Isosurfaces

From: Betty <[email-masked]>
Date: Sun, 22 Oct 2000 16:15:32 -0500 (CDT)

Greetings!

I am investigating the NMR chemical shielding tensors in various amino
acid residues and peptides using primarily deMon and Gaussian.  I would
like to include graphical interpretations of the chemical shielding in my
analysis but have been unsuccessful in finding a satisfactory description
of chemical shielding isosurfaces.

The Gaussian website shows examples of such isosurfaces and provides a
tutorial to generate the isosurfaces but do not actually give an
explanation of "...the shielding density applied in the z-direction
mapped on the current density iso-surface in the z-direction..."

I am currently awaiting a response from Gaussian to this question but
thought a CCL subscriber may be able to provide some insight.  I apologize
if this is not the proper forum for this question but would greatly
appreciate any comments.

Many thanks!

Lori Sanders
Graduate Assistant
University of Illinois
Urbana IL 61801