Hi All,
Regarding my query of inputting relative 1H geometries and receiving an output
of J-couplings, I received the following helpful links from Rainer Haessner:
http://www.spectroscopynow.com/Spy/tools/karplus.html
http://www.spectroscopynow.com/Spy/tools/proton-proton.html
As A teaching aid, I also heard from Moris Eisen about a program
called "Beaker" which will allow one to draw a molecule and "look at the NMR
spectrum" using average J-values for the splittings. (Brooks/Cole Publishing
Company,Beaker: An Expert System for the Organic Chemistry Student
Brockwell, Joyce C., John H. Werner, Stephen J. Townsend, Nim H. Tea, and
Elizabeth A. Toon,1995,Macintosh and Windows versions,0-534-15973-7
Macintosh);0-534-13410-6 (Windows),$64.95,
http://www.umsl.edu/~chemist/books/organic/orgsoft.html)
What would be REALLY nice would be to DRAW a molecule and get the theoretical
values according to the karplus equations - geometries and neighboring
substituents. But such a program I have NOT heard of, yet.
Peace,
Yael
--
Yael S. Balazs
NMR Facility Manager
Faculty of Chemistry
Technion - Israel Institute of Technology
Haifa, Israel 32000
office phone/messages: +972-4-829-3748
lab phone: +972-4-829-4919
departmental fax: +972-4-823-3735
email: balazs_at_tx.technion.ac.il
Received on Wed Feb 19 2003 - 20:51:28 MST