Subject: Summary: IP and EA in semi-empirical methods

From: Gerd Thys <[email-masked]>
Date: Tue, 12 Apr 1994 15:18:00 +0200 (MET DST)

Dear netters,

A couple of weeks ago, I mailed the following letter to the Computational
Chemistry List:

I'm looking for articles comparing ionisation-potentials and 
electron-affinities, obtained by using MINDO/3, MNDO, AM1 and PM3 and 
experimental data (or ab-initio calculations). I'm especially interested in 
molecules containing phenyl-, furane-, pyrrole- and thiophene-groups.

I already have the articles of M.J.S. Dewar and M.L. Mckee (J.Comp.Chem., 
p.84 (1983)) and M.J.S. Dewar and W. Thiel (J.Am.Chem.Soc. p.4907 (1977)) 
on the MNDO results for H,C,N,O and S-containing molecules.

I wonder if there are similar articles for the other three methods. 

Greetings,

Gerd

The following is a summary of all the replies. I want to thank all 
these people for their contributions.

Another interesting reference, not mentioned in the replies:

J.J.P. Stewart, J.Comp.Chem, 10 (1989) 221 

(with a comparison of experimental and calculated (PM3, AM1 and MNDO) 
ionization potentials of 256 compounds)

regards,

Gerd   

[email-masked]

==============================================================================
From: <[email-masked]>
Date: Thu, 31 Mar 94 07:57:10 CST
Subject: CCL:IP and EA in semi-empirical methods

In 1990 J.J.P.Stewart, the author of MOPAC, prepared an extensive comparison of
PM3, AM1 and MNDO. It is published as Vol. 4, No.1, of J. of Computer-aided Mol
ecular Design, ESCOM, Mar. 1990 (a special issue).  Hope this is a help.
    Pat Plummer, Univ. of Missouri-Columbia

==============================================================================
Date: Thu, 31 Mar 1994 09:03:00 -0500 (EST)
From: ROBERT LIPNICK 202-260-1274 <[email-masked]>
Subject: CCL: electron affinities

In response to your message on CCL today:

	The following contains experimental and estimated (SPARC) electron 
affinities for 240 compounds:

SH Hilal, LA Carreira, SW Karickhoff, and CM Melton: Estimation of Electron 
Affinity Based on Structure Activity Relationships, Quant. Struct.-Act. Relat., 
12, 389-396 (1993).

Bob

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401 M Street, SW, Washington, DC 20460 USA
TEL: 202-260-1274; FAX: 202-260-1236 or 202-260-1283
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Date: Thu, 31 Mar 1994 17:10:51 +0500
From: "Micheal Bartberger" <[email-masked]>

Dear Gerd:

Re:  your request for papers on ionization potentials and / or
electron affinities...

There is what seems to be a rather comprehensive paper on this subject
(I just picked up the article but haven't looked at it in depth as of
yet) in Theoretica Chimica Acta (1994) 87, 415-430.  As for your phenyl,
furane, and other groups, I do not think that these are given coverage,
but perhaps it will be of use to you nonetheless.

Hope this helps.

Regards,

Michael D. Bartberger
Department of Chemistry, Physical Organic Division
University of Florida
[email-masked]

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Date: Thu, 31 Mar 1994 11:24:04 -0600
From: Ernie Chamot <[email-masked]>
Subject: References Comparing Calculated IPs and EAs

I have been trying to follow the relative accuracy of various methods 
(molecular mechanics, semiempirical, ab initio SCF, and density functional) 
in calculating properties for different classes of compounds, and am 
particular interested in comparisons with experimental data.  Here are a 
couple compilations (which should be a good source of references) and a 
couple newer references that I found useful because each gave comparisons of 
ionization potentials or electron affinities for a series of compounds:

"Density Functional Methods in Chemistry", Labanowski & Andzelm Ed., Springer-
Verlag (1991).
"Reviews in Computational Chemistry," Lipkowitz & Boyd, VCH, 1990.

W. Thiel, Theo. Chem. Acta., 81, 391- (1992).
J. J. P. Stewart, J. Comp. Chem., 12(3), 320-41, 1991.
Ziegler & Gutsev, J. Comp. Chem., 13, 70-75 (1992).
J. Baker, et. al., J. Comp. Chem., 7(3), 49-58 (1986).

Also, the Ampac 4.0, 4.5, and 5.0 literature from Andy Holder summarizes 
results from testing he, Dewar, and others have done in developing SAM1.

I would be very interested in a summary of other references you find useful, 
if you don't summarize your responses to the CCL.  Thanks.

                                         EC

==============================================================================
Date: Sat, 9 Apr 1994 16:45:44 +0300
From: [email-masked] (David Danovich)
Subject: Ionzation potentials

  Hi Gerd,

 I had read you message about ionization potentials and electron affinities.
I had implemented a new method (Outer valence Grren Function technique) for
semiempirical calculations. It is now a part of MOPAC-93 package. It works
very well for organic molecules and esspecially for heterocyclic molecules. 
 You can see results of OVGF calculations with comparison to standard semi
empirical calculations in following my articles:

1) D.Danovich, V.Zakrzewski and E.Domnina, J. Mol.Struct (Theochem),
 187 (1989) 297-306
2) D.Danovich, V.Zakrzewski and E.Domnina, J. Mol.Struct (Theochem),
 188 (1989) 159-166
3) D.Danovich, V.Turchaninov and V.Zakrzewski,J. Mol.Struct (Theochem),
 209 (1990) 77-87
4) D.Danovich and Y.Apeloig, J. Chem. Soc., Perkin Trans 2, 1991, 1865-1873
5)D.Danovich, Y.Apeloig and S. Shaik, J. Chem. Soc., Perkin Trans 2,
 1993, 321-330.

 Feel free to ask me if you have any questions.
       Best wishes   
                       David

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
                            Dr. David Danovich
                      Department of Organic Chemistry
             The Hebrew University of Jerusalem, Givat-Ram Campus,
                           91904 Jerusalem, Israel
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