Subject: Summary of Fe(III) parameters

From: Yasuo Takeuchi <[email-masked]>
Date: Wed, 7 Aug 1996 11:45:11 -0500 (CDT)

Dear Netters,

I posted the following question:

> Dear CCL'ers:
>
> I would like to calculate the compound which have Fe(III) by MM3 or
> AMBER.  Does anybody know Fe(III) parameters or literatures?  The
> compound is;
>
>         O----------
>         |         Ar
>  ---O----------O---
> Ar  |  Fe(III) |
>  ---O----------O---
>         |         Ar
>         O----------
>
> Any suggestions are welcomed.  Thanks in advance.

Hereby, I summerized the answers from many CCLers, which gave me a great 
help.  I got three following literatures about Fe(III) parameters:

1. Lin, W. et al.  Inorg. Chem. 1994, 33, 884.
2. Bernhardt, P. V. et al.  Inorg. Chem. 1992, 31, 2638.
3. Bouraoui, A. et al.  J. Chem. Soc., Perkin Trans. 1990, 2, 1211.

Thanks a lot to every one.

Sincerely,
Yasuo Takeuchi
----------------------------------------------------------------
Yasuo Takeuchi, Ph.D.                 
Institute for Biomedical Computing      [email-masked]
Washington University, Box 8036         FAX   314-362-0234
700 South Euclid Avenue                 PHONE 314-362-2273
St. Louis, MO 63110-1012
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******************************************************************
Date: Thu, 01 Aug 1996 16:42:13 -0700 (PDT)
From: Wayne Steinmetz <[email-masked]>
To: [email-masked]
Subject: calculations on your iron(III) complex

You suggested molecular mechanics as your method of choice.  Have you
considered semi empirical molecular orbital methods?  Warren Hehre of
Wavefunction, Inc. has done an excellent job of parameterizing transition 
metal
elements.  His flagship product Spartan is easy to use.

*******************
Date: Fri, 2 Aug 1996 09:52:01 GMT+1
From: "Dr. Uwe Schmitz" <[email-masked]>
To: Yasuo Takeuchi <[email-masked]>
Subject: Re: CCL:Fe(III) parameters

Dear Yasuo Takeuchi:

This is probably of interest for you.

What is MOMEC?

MOMEC is a molecular mechanics system that has been developed for strain 
energy minimisation of metal complexes and operates in a Microsoft
Windows environment. It has a number of features that facilitate its 
application to a wide variety of problems and

features that are not available in most molecular mechanics programs. It 
is designed to be used in conjugation with HyperChem.

MOMEC 1.0 offers:

-       Graphical input and output through HyperChem.
-       A choice of either conjugate gradients or full matrix Newton
        Raphson refinement or a combination of the two methods.
-       True constraints of internal coordinates.
        Raphson refinement or a combination of the two methods.
-       True constraints of internal coordinates.
-       Selective inclusion of 1,3-interactions.
-       Modeling of coordination geometries by either intraligand
        repulsion, electrostatic interactions, ligand field based
        electronic functions or a combination of various methods.
-       An existing extensive force field for metal complexes.
-       An editor for force field parameters and data files.
-       Ready extension to new systems.
-       Run of batch jobs.
-       Additional modules are available for applications in
        conjunction with MOMEC and/or HyperChem include Jahn-Teller,
        Energy and Conversion.
-       Implemented parameter sets: Ti, Cr, Fe, Co, Ni, Cu, Zn, Rh, Pt
        Additional parameters are under development.

What is Provided?

MOMEC is an Microsoft Windows program. It is designed to accept input 
from HyperChem and produce output readable by HyperChem. MOMEC has a
Windows surface that can be used to set up and modify the MOMEC control 
file, to modify force field parameters, coo
r
dinates and atom types, to run MOMEC either interactively or as a batch 
job, to look at a summary of any MOMEC run and examine errors that
occurred during the strain energy minimisation, to run various other 
modules that are available for the use in conj
u
nction with MOMEC, and to launch HyperChem with or without the most 
recently minimised structure in the workspace.

Additional modules available for applications in conjunction with MOMEC 
and/or HyperChem include Jahn-Teller (structural optimisation of
Jahn-Teller distorted hexacoordinate compounds), Energy (computation of 
energy as a function of constrained internal
c
oordinates) and Conversion (input and output of structure files in 
various formats such as cartesian coordinates SCHAKAL, SHELX, CSD,
ORTEP, MacroModel etc.). Additional modules are under development.

See also: Peter Comba, Trevor W. Hambley; Molecular Modeling of Inorganic 
Compounds (1995), VCH Publishers (Weinheim); ISBN 3-527-29076-1

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Regards
Uwe Schmitz
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                         1. August 1996
***********************
Date: Fri, 02 Aug 1996 10:16:50 -0500
From: Lipkowitz <[email-masked]>
To: Yasuo Takeuchi <[email-masked]>
Subject: RE: CCL:Fe(III) parameters

I compiled a list of published MM parameters. Maybe what you're looking 
for is
in that list. See Reviews in Computational Chemistry, Volume 6, 1995, VCH
Publishing Co.
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