Summary: charges from X-ray
- From: Bill Laidig <laidig-: at :-pg.com>
- Subject: Summary: charges from X-ray
- Date: Fri, 04 Sep 1998 16:25:47 -0400
Yesterday, I sent the following:
All,
I was wondering if anyone knows of any work, etc. in
extracting
quantities such as partially atomic charges, etc. from
experimental
densities obtained by small molecule crystallography. Also,
if
anyone knows of any X-ray programs that do this or of any
utilities
that extract information such as ESP's, etc., from the x-ray
data that
can be passed into a standard QC code.
Thanks in advance, Bill
P.S. I know such quantities as partial atomic charges are not
uniquely
defined, but, analogously to QC, for a given definition useful
trends,
etc. may be deduced.
Here are the responses so far:
_____________________________________________________________________
Subject: Re: CCL:charges fro X-ray
Date: Thu, 3 Sep 1998 15:30:48 -0500 (CDT)
From: Nathalie Godbout <godbout-: at :-chad.scs.uiuc.edu>
To: Bill Laidig <laidig-: at :-pandora.na.pg.com>
Hi Bill,
We have been using XD- A Computer Program Package for Mulitpole
Refinement and Analysis of Electron Densities from Diffraction Data,
Koritsanszky, T.; Howard, S.; Richter, T.; Su, Z.; Mallison, P. R.;
Hansen, N. K. Free University of Berlin
They have a web site. You can get information about how
to get the program from them.
Nathalie
--------------------------------------------
| Nathalie Godbout |
| University of Illinois at Urbana-Champaign |
| 600 S. Goodwin Av. Box 23.6 |
| Urbana, IL 61801 |
--------------------------------------------
_____________________________________________________________________
Subject: Re: CCL:charges fro X-ray
Date: Thu, 03 Sep 1998 17:52:32 -0400
From: Jim Gano <jgano-: at :-uoft02.utoledo.edu>
Organization: Instrumentation Center in Arts and Sciences -: at :- the
University of Toledo
To: Bill Laidig <laidig-: at :-pandora.na.pg.com>, apinker-: at
:-uoft02.utoledo.edu
References:
1
Bill,
I have forwarded your request to my colleague Alan Pinkerton who is an expert in
this area. Our activities at our crystallography facility routinely involve
experimental determination of electron densities.
Jim--
James E. Gano, Director ->http://www.chem.utoledo.edu/chem/FAC_INFO/jgano.html
Instrumentation Center in Arts & Sciences ->http://www.icenter.utoledo.edu
Home of the Ohio Crystallography Consortium
->http://www.icenter.utoledo.edu/icenter/occ.htmlx
200 Bowman-Oddy Laboratories
University of Toledo -> http://www.utoledo.edu
Toledo, Ohio 43606 U.S.A.
Phone: 419-530-7847
FAX: 419-530-4033
E-mail: icenter-: at :-uoft02.utoledo.edu
_____________________________________________________________________
Subject: RE: CCL:charges from X-ray Data
Date: Thu, 3 Sep 1998 18:16:22 MDT
From: mcarducci-: at :-xray0.chem.arizona.edu
To: chemistry-: at :-www.ccl.net, laidig-: at :-pandora.na.pg.com
Bill Laidig (and other interested parties),
There is a lively community of scientists studying atomic charges (and other
properties) derived from experimentally determined charge densities by small
molecule X-ray diffraction. I have appended below an "Introduction to
Charge
Density Literature" that will give you lots of good starting points. I
picked
them to emphasize the experimental side of things, but theory gets a good
coverage too. That question about defining a charge partitioning scheme is a
tough one. Lecomte has the only group that I am aware of that is working on
using derived charges in quantum mechanical programs, though I am sure there
are others.
As for the software used in these experiments, the most up-to-date, complete
and widely used package available is XD. You can find more information about
it at http://www.chem.gla.ac.uk/~paul/xd.html. The XDPROP portion
I hope this helps you out,
---Michael Carducci
Molecular Structure Laboratory
Department of Chemistry
University of Arizona
Tucson, AZ 85721 USA
Email: carducci-: at :-u.arizona.edu
Phone: (520)621-4168
Fax : (520)621-8407
<-------------------------------------------------------------------------->
Introduction to Charge Density Literature
X-ray Charge Densities and Chemical Bonding by Philip Coppens IUCR Book Series,
Oxfor
University Press 1997
The Application of Charge Density Research to Chemistry and Drug Design Edited
by George
Jeffrey and Juan Piniella NATO ASI Series B Volume#250 Plenum Press 1991
Studies of Electron Distributions in Molecules and Crystals Edited by Robert
Blessing
Transactions of the ACA Vol.#26 1990
Electron Density from X-Ray Diffraction by P. Coppens Annu. Rev. Phys. Chem.
1992. 43:663-
692
Chasing the Elusive d Electron with X-rays by Philip Coppens Chapter 4 in
Computational
Chemistry: The challenge of d and f electrons; Salahub, D.R.; Zerner,M.C.,
Editors;ACS
Symposium Series No.394 1989
Israel Journal of Chemistry (entire Symposium Issue) Vol.16 1977
Papers on Individual Compounds can be found by searches with the following
authors (I just pulled out a few papers from my files):
P.R. Mallinson, et. al. J. Chem. Phy. 97(8), 15 Oct. 1992
T. Koritsanszky, et al. JACS 1991, 113,9148-9154
C. Lecomte, et.al. Acta Cryst. (1991) B47, 253-266
B. Craven, et.al. Acta Cryst. (1984). B40, 511-518
Yu Wang, et.al. Acta Cryst. (1992). B48, 319-324
_____________________________________________________________________
Subject: Re: CCL:charges fro X-ray
Date: Fri, 4 Sep 1998 08:24:25 +0200 (DFT)
From: assfeld-: at :-host23.lctn.u-nancy.fr
To: laidig-: at :-pandora.na.pg.com
Hi,
have a look at the work of LECOMTE (Claude)
from the
"Laboratoire de Cristallographie et de Modelisation
des Materiaux Mineraux et Biologiques."
Faculte des Sciences, BP 239
Universite Henri Poincare
F-54506 Vandoeuvre-les-Nancy, France
Hope this helps.
...Xav
Xavier Assfeld assfeld-: at :-lctn.u-nancy.fr
Laboratoire de Chimie theorique (T) 33 3 83 91 21 49
Universite Henri Poincare (F) 33 3 83 91 25 30
F-54506 Nancy BP 239
_____________________________________________________________________
Subject: Re: CCL:charges fro X-ray
Date: Fri, 04 Sep 1998 12:55:33 -0300
From: Anselmo Elcana de Oliveira <elcana-: at :-iqm.unicamp.br>
Organization: IQ - UNICAMP
To: Bill Laidig <laidig-: at :-pandora.na.pg.com>
Hi Bill,
give a glance in those references:
- Guadagnini, P.H., Oliveira, A.E. e Bruns, R.E.,
?Core Electron Energies, Infrared Intensities, and Atomic Charges? J. Am. Chem.
Soc. 1997, 119, 4224.
- de Oliveira, A.E., Guadagnini, P.H., Custódio, R. e Bruns, R.E.
?Infrared Vibrational Intensities, Polar Tensors and Core Electron Binding
Energies of the Group IV Hydrides and the Fluorosilanes?, J. Phys. Chem. A 1998,
102, 4615.
Anselmo Elcana
_____________________________________________________________________
Subject: Re: CCL:charges fro X-ray
Date: Fri, 4 Sep 1998 10:00:03 -0700 (PDT)
From: ross-: at :-cgl.ucsf.edu
To: laidig-: at :-pandora.na.pg.com
Look for work by Pearlman & Kim.
Bill Ross
_____________________________________________________________________
Subject: charges from xray structures
Date: Fri, 4 Sep 1998 13:41:34 EDT
From: wrw45-: at :-aol.com
To: laidig-: at :-pandora.na.pg.com
Dear Bill:
...personal note deleted...
But to get to your question, I know that Al Cotton's groups at A&M has done
some of this. They get high quality structures at low temperatures and try to
extract charge data. I don't have anything handy, but you might search Al's
publications and come up with something.
hope this is helpful
Randy Winchester
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