Subject: ESR spectra simulation : summary

From: <[email-masked]>
Date: Sun, 5 Dec 93 18:11:13 GMT

Some time ago I inquire about ESR spectra simulation software.

This are the answers :

Thank you all

                               Davide

 From: [email-masked]
 Reply-To: [email-masked]
 Subject: RE: software for ESR spectra simulation.

ref: Spectral Simulation,
	I have found that the programme by Dennis Chasteen, Univ. of New
Hampshire (I think) is extremely good. It is available gratis. His address
may be obtained from any recent ACS directory of Graduate Research. I only
have at the moment one reference on his work, but it is seminal:
D. Chasteen, R. J. Bloch, B. R. Rogers, M. W. Hanna J. Amer. Chem. Soc. v 95,
1301 (1973).
	Good luck!
						david singh

  From: Jussi Eloranta <[email-masked]>
  Subject: Re: software for ESR spectra simulation.

>I would like to know which software is available to simulate
>ESR spectra for known structures of transition metal complexes.
>

Well, as for every esr simulation you have to know the hfc's. And
when you have this information then you can simulate the epr spectrum.
The suitable programs, for example, have been written by the researches
at the free univ. of berlin (these programs are also available from
epr.chem.jyu.fi, anon. ftp). Also I'm writing an epr spectrum library (of
C functions) but that is not ready for distribution yet.

Ab initio methods for calculating hfs's give *very* bad results. Even for
small molecules. This is because you would need the wave function value at
the nucleus (where the operator has a singularity). One interesting method
for solving HF equations are FEM based methods but that requires quite a bit
of work (don't have time for that...)

If you find out anything more, please let me know too.

Regards,

Jussi Eloranta

ps. I'm mainly interested in Fe-proteins and Fe-anthracycline complexes
with g-values around 4.3.

Following this last suggestion I found this:

Free University of Berlin, Organic Chemistry
Software for EPR/ENDOR spectroscopy (Electron Spin Resonance)
is available by anonymous ftp WITHIN EUROPE from:

methan.chemie.fu-berlin.de    (130.133.2.81)

directory: pub/science/epr

see the README file.

(C) Copyright:

Dr. Burkhard Kirste, Institut fuer Organische Chemie,
Freie Universitaet Berlin, Takustrasse 3,
D-1000 Berlin 33, Germany

E-Mail: [email-masked]
        [email-masked]

The programs may freely be used and distributed by the scientific
community, provided that the copyright notice is not removed.
The programs may also be modified to meet personal requirements.
The programs may not be sold or used commercially.
There is no warranty whatsoever, regarding proper function of the
programs, errors, or any damage they might cause; i.e., the user
takes full responsibility.

Current programming is done in C. The programs have been compiled
with Turbo C (TC 2.0 on IBM-PC/AT and Atari ST) and UNIX C.
Most of them have been in use for years, there are occasional
updates.

The distribution contains the FULL SOURCE CODE. Most of it is in C,
for program VIEW there is also an old Turbo Pascal version.
Also included is (mostly old) Fortran 77 code of several programs;
this is no longer supported. Binaries for IBM-PC/AT are provided
(subdirectory PC). An arithmetic coprocessor is strongly
recommended and mandatory for some of the programs
(data, eprftsm, hffits, polft, polyn).

Unfortunately there is not much documentation, except for eprft.doc.

CONTENTS

data            analysis of EPR and ENDOR spectra
eprft           simulation and least-squares fit of isotropic EPR spectra
eprftsm         fit of EPR spectra: Monte Carlo, Simplex, Marquardt
hffit           fit of isotropic EPR spectra with Mi-dependent linewidths
hffit2          fit of isotropic EPR spectra with arbitrary linewidths
manip           manipulation of spectral data files
polft           fit of EPR powder spectra (constant linewidths)
polyn           simulation of EPR powder spectra
view            display spectra (IBM PC/AT only)

Data formats: binary (16-bit integers) or ASCII (-32768..32767),
  amongst others; only y-values are to be provided.
- BKi
-- 
  |~|   Freie Universitaet Berlin, Institut fuer Organische Chemie
  / \   Burkhard Kirste    [email-masked]
 /FUB\  Takustrasse 3, D-1000 Berlin 33      UUCP: [email-masked]
 `---'  Telefon: (030)838-6484              Telefax: (030)838-5163

**************************************************************************

Among the files there is a collection of informations about many different
programs related to ESR updated to march 1991. 
The file is called  database.zip (DOS compressed file) and is available under :
pub/science/epr/msdos

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Davide M. Proserpio - Istituto di Chimica Strutturistica Inorganica
Universita' di Milano,   Via Venezian, 21 -  20133  Milano,   Italy
phone +39-2-70635120 fax 70635288 - [email-masked]
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