Subject: 13C-Shift-Prediction Program

From: Johannes Zuegg <[email-masked]>
Date: Tue, 30 May 1995 08:05:15 +0200 (MDT)

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                         13C-NMR-Module (V1.1beta)
                              for Windows

                    by: H.Hoenig; Copyright (C) May 1995
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Description:
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The module essentially consists of two main parts:

 * 13C-NMR-shift prediction of acyclics(C1-C6, all isomers; C8, alkenes,
   alkines) and rings (C3-C8 isocyclics; aromatics like benzene, 
   naphthalene, anthracene and quinoline; and decalines).

 * Data input, storage and retrieval for 13C-NMR data from own spectra or
   literature values. Built in formula checks, retrieval of name segments 
   or empirical formulas, spectral display (including comparison of two
   spectra) and printout. Presently roughly 700 spectra are contained in
   the beta-version.

The ring-shift prediction module handles the structures mentioned above.
Especially parametrized are the Cyclohexanes, where you can distinguish
between axial and equatorial substituents together with a built in module
for calculating the average composition of the two possible conformers (by
A-values) and the resulting averaged shifts. Also please note the Benzene
derivatives, where some shift corrections have been introduced as to
improve the shifts of polysubstituted aromatics. Both features are not
included in any other commmercially or academically available program like
e.g. the ChemWindows/13C-NMR-module or CSPEC. The latter feature will be
published, presumably in Magn.Res.Chem. 

The acyclics-shift prediction module handles all structures mentioned
above. The alkanes up to now do not include steric or strain corrections
(will be added in further versions). 

The program is written in a form to allow the user to enter his own
shift-increments or correction values, as well as for an easy input of new
(own or literature) data. 

(!)  As this program is still under development, any suggestions for
     improvements, corrections or wanted additional features would be
     highly welcome. Please use the contact given below. 

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Hard- and software requirements
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The 13C-NMR-Module (Version 1.1b) is running on Windows 3.1 (or later) and
requires about 1 MB of free disk space. 

The included database module uses by now a single file for each 13C NMR
spectrum, which is convenient only for up to 2000 spectra. To allow lager
sets, the database system will be changed in the final version of the
program. 

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Availabilty
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The program is available as a self extracting file on our site: 

Http://www-orgc.tu-graz.ac.at/programs/nmr/

Please transfer the program c13_nmr.exe by clicking on the name and then
start the program in a local directory on your site. The program will
create the installation files. This self extracting file includes also a
documention for the program in Winword 2.0 and WordPerfect 5.1 format. 

(!) In case of problems you encounter or when you need an installation
    disc (3.5", 1.44 Mb) please contact the adress given below by phone,
    letter, fax or e-mail. 

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Contact
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The program is written by 

 H. Hoenig 

 Institute of Organic Chemistry at Technical University of Graz
 Stremayrgasse 16, A-8010 Graz, AUSTRIA
 Phone  :++43-316-873-8246 
 Fax    :++43-316-811-057
 E-Mail :[email-masked]

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As our WWW-server was installed recently, please let me know any problems 
you had by retrieving the program.

Johannes Zuegg

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 Institute for Organic Chemistry     Tel  :      +43 [0]316 873-8246
 University of Technology Graz                                  6387 
 Stremayrgasse 16                    Fax  :      +43 [0]316 815710
 A-8010 Graz (Austria)               EMail: [email-masked]
                                     WWW  : www-orgc.tu-graz.ac.at
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