Subject: C13 nmr chemical shifts - summary I

From: Anselmo Elcana de Oliveira <[email-masked]>
Date: Mon, 1 May 1995 11:17:07 -0300 (GRNLNDST)

This is the "first part" from the  summary of responses to question concerning 
programs to calculate the C13 nmr chemical shifts. 

My original question was:

> Does anybody know where I can find a program to calculate the C13 NMR
> chemical shifts?

Thanks to all who responded.

--------------------o--------------------
From: [email-masked] (Mirko Kranenburg)

Hello Elcana,

ChemIntosh v3 has a 13C plug-in module. I only know it exists, I have no
idea about its accuracy.
I can find the adress of the manufacturer for you if you are interested.

Best regards,

Mirko Kranenburg
Universiteit van Amsterdam
J.H. van 't Hoff Research Institute
Dept. of Inorganic Chemistry and Homogeneous Catalysis
Nieuwe Achtergracht 166
1018 WV Amsterdam
The Netherlands
tel. +31-20-5256417
fax. +31-20-5256456
e-mail: [email-masked]

--------------------o--------------------
From: KAMAL  <[email-masked]>

Hi Elcana

In the program VAMP from oxford molecular ltd

you can calculate the C13 NMR
chemical shifts using Neural Network

kamal

--------------------o--------------------
From: [email-masked] (Ton Rullmann)

Did you try asking the NMR usenet group: bionet.structural-nmr ?
You could also send a mail to the corresponding discussion list:
[email-masked].

Hope this helps,
Ton.
-- 
| Ton Rullmann                                NMR Spectroscopy            |
| Bijvoet Center for Biomolecular Research  | Tel. : int+31.30.533641     |
| Utrecht University, Padualaan 8,          | Fax  : int+31.30.537623     |
| 3584 CH Utrecht, The Netherlands          | Email: [email-masked] |

--------------------o--------------------
From: "E.A.Moore (Elaine Moore)" <[email-masked]>

For ab initio calculations you can obtain GIAO from Peter Pulay or RPAC from
AAge Hansen. GIAO is also in GAUSSIAN 94. I believe there is also a
semi-empirical package based on INDO which would be appropriate for large
molecules.

--------------------o--------------------
From: [email-masked] (John J. Nash)

Dear Elcana,

I can suggest a couple of programs for calculating C-13 chemical shifts.
The first is the C-13 module which attaches to the popular chemical
drawing program ChemWindow (or ChemIntosh for the Mac). I recently wrote
a review article on this program. See: Nash, J. J., J. Chem. Inf. Comput.
Sci., 1994, 34, 1338.

There is also a new program called HyperNMR available from Hypercube, Inc.
This is the same company that produces the program Hyperchem. I have not
yet tried HyperNMR.

I don't know how accurately you want the data. The C-13 module in ChemWindow
is decent although errors average about 5 ppm. HyperNMR would give you a 
more rigorous approach than ChemWindow's module.

Hope this helps,
John Nash
Purdue University
[email-masked]

--------------------o--------------------
From: [email-masked] (Joel Polowin)

Our HyperNMR software calculates C13 (and proton) shifts and coupling
constants; it also calculates shifts for N15, F19, and P31.  It's a
software package for _a priori_ prediction of one-dimensional NMR spectra.
Input can be in the form of a MOPAC Z-matrix file or in our own .HIN
format; HyperNMR is most easily used in conjunction with our HyperChem
package, although it does not need to be.  The academic prices for
HyperNMR and HyperChem are US$695 and $995, respectively.

Regards,
Joel
 
Joel Polowin, Ph.D.   Manager, Scientific Support
Email to: [email-masked] 

Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
Info requests to: [email-masked]    Support questions to: [email-masked]
Email group: Send "subscribe hyperchem" to [email-masked]

--------------------o--------------------
From: [email-masked]

Softshell International Ltd.
1600 Ute Avenue
Grand Junction, CO 81501-4622 USA
(970)242-7502

This company sell a Windows based program to estimate C13 chemical
shifts.

Dr. Rik Kline
National Institute on Drug Abuse, NIH
Med. Chem., Psychobiology Section
P.O. Box 5180
Baltimore, MD 21224 USA
[email-masked]

--------------------o--------------------
From: [email-masked] (Joe Golab)

Hi:

I am not sure of the accuracy you require, however, Softshell International
has a C-13 NMR module for their ChemWindow/ChemIntosh program.  From the
structure that you draw, the module will predict the chemical shifts.

Contact Rebecca Roseberry, 303-242-7502 at Softshell for more infomation.

:Joe
 [email-masked]
 (708) 961-7878  <SOCON 8 231 7878>

 | Things that get rewarded get done. |

--------------------o--------------------
From: "Craig Shelley" <[email-masked]>

                      Subject:                              Time:  7:25 AM
  OFFICE MEMO         C-13                                  Date:  4/11/95
We publish a program for predicting C-13 NMR shifts.  The price is $149.  It
requires ChemWindow or ChemIntosh.  For pricing and/or a catalog of all our
products send e-mail to [email-masked].

--------------------o--------------------
From: Andreas Goeller <[email-masked]>

		Dear Mr Anselmo Elcana de Oliveira,

we have developed a semiempirical program package VAMP, which as
one facility does 13C NMR chemical shifts with neural networks.
There is a publication in the new Journal of Molecular Modelling.
You can get an abstract at 
		http://derioc1.organik.uni-erlangen.de/info/about-JMOLMOD.html

The program is available at Oxford Molecular Ltd
	http://www.organik.uni-erlangen.de/info/OML/about-OML.html

If you like "sophisticated" ways of 13C NMR shifts you also can use
IGLO (see GAUSSIAN or Turbomole) or other program packages. These all
require serious amounts of computation time.

			Yours, Andreas Goeller

--------------------o--------------------
From: "Diana Tarasiewicz" <[email-masked]>

Hello!

I work for SoftShell International, we have a program available that will
predict C-13 NMR shifts for you.  It is an add-on module to our chemistry drawing
software called ChemWindow for the Windows platform, and ChemIntosh for the
Macintosh.  I will gladly mail you a catalog with all our products, or I could
fax you some information about the programs.  My email address is
[email-masked].

Please let me know how I can be of assistance.

Sincerely,
Diana M. Tarasiewicz
International Sales Manager
[email-masked]

--------------------o--------------------
From: [email-masked] (Andy Scheiner)

Elcana,

Turbomole (an ab initio electronic structure program
available from Biosym Technologies) can be used to
calculate NMR shifts for C13 (or any other NMR active
nucleus).  It uses the direct GIAO method (1-3) for calculation of
the magnetic field derivatives.

If you would like more detailed information, please let 
me know.

(1) R. Ditchfield "Self-Consistent Perturbation Theory of Diamagnetism.
    I. A Gauge-Invariant LCAO Method for N.M.R. Chemical Shifts", Mol.
    Phys., 27, 789 (1974).

(2) K. Wolinski, J. F. Hinton, and P. Pulay, "Efficient Implementation
    of the Gauge-Independent Atomic Orbital Method for NMR Chemical
    Shift Calculations", J. Am. Chem. Soc., 112, 8251 (1990).

(3) M. Haser, R. Ahlrichs, H. P. Baron, P. Weis, and H. Horn, "Direct
    Computation of Second-Order SCF Properties of Large Molecules
    on Workstation Computers with an Application to Large Carbon
    Clusters", Theor. Chim. Acta, 83, 455 (1992).

================================================================
Andrew C. Scheiner			Phone: (619) 546-5346
Biosym Technologies, Inc.		[email-masked]		
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