From:	Jon A. Erickson <jaeric (+ at +) mtcamm.monsanto.com>
Date:	Fri, 1 Oct 93 11:44:45 CDT
Subject:	charge transfer summary...

The following is a summary of the responses to my question about
charge-transfer calculations. Thanks to all who responded and
sorry about the delay in the posting of this summary.

original posting:

> Does anyone know of any references, programs, or other info
> on how to deal with geometries and energies of charge-transfer
> complexes? Currently, the approach I'm taking is semi-empirical-
> CI methods.

responses:
-------------------------------------------------------------------------
From: Anthony Stone 

You need to beware of basis set superposition error, which vitiates many
low-level calculations of charge-transfer interactions. Most so-called
charge-transfer complexes are bound primarily by electrostatics, and the
`charge-transfer interaction' makes a relatively small contribution.
See e.g.

Buckingham, A. D. & Fowler, P. W.
J. Chem. Phys. (1983) 79, 6426-6428.
  Do electrostatic interactions predict structures of van der Waals molecules?
Canad. J. Chem. (1985) 63, 2018-2025.
  A model for the geometries of van der Waals complexes.

and

Stone, A.J.
Chem. Phys. Letters (1993) 211, 101-109
  Computation of charge-transfer energies by perturbation theory
-------------------------------------------------------------------------
From: yong;at;msi.ch (Dr. Yong Li Application Scientist)

Jon Erickson asked for materials dealing with charge-transfer complexes:

The "Charge Equilibration" methode developped by Rappe and Goddard (J.Phys.
Chem.,95, 3358, 1991) can be used for such complexes.
This methode is available in software packages CERIUS and POLYGRAF provided
by Molecular Simulations Inc.
Combined with the force field methode in these packages, you should be able
to study the geometries and energies of your complexes.
-------------------------------------------------------------------------
From: afj ( ( at ) ) chem.ucla.edu (Andy Jacobson)

I asked a similar (more specific question to the list some time ago.
I am enclosing here my summary. I hope this is of some use.

Cheers,
A.J.
 
Dear Comp Chemers,
 
A couple of weeks ago I requested info on MD work on TICT states
in molecules containing aryl-NR2 groups. A large number expressed
interest in the results, so I am posting the results to chem.ccl.net
 
.....Unfortunately I received far fewer replies then inquiries, three to be
exact. Two of these were on the subject.....
 
++++++++++++++
The first was from Dr. Nowak from N. Copernicus Univ. (present address:
wieslaw : at : enstay.ensta.fr). He suggested a paper by Kato and
Amamatsu in J.Phys. Chem,  1989 (1990?) (exact reference unavailable)
"In this paper a theoretical model of solvation of DMABN is disscused, but
real MD simulations are only announced."
 
Also suggested was G.K.Schenter and C.B.Duke, Chem. Phys. Letters 176(1991)563
Theory of photoinduced twisting dynamics in polar solvents:
application to DMABN in propanol at low temperatures.
 
++++++++++++++
A second reply came from Brian Williams at Bucknell Univ.
(williams ( ( at ) ) coral.bucknell.edu) who wrote that
he is working on some phenoxazone compounds whose
structures are somewhat similar to those showing TICT behavior, and
demonstrating solvatochromism in their absorption and fluorescence spectra.
In subsequent discussion he suggested a couple of references on TICT and PRODAN
including Parassasi et. al. Biophys. J. 57 1179 (1990) and
Zurawsky and Scarlata, J. Phys Chem. 96 6012 (1992), as well as work by Rettig,
and by Gratton and coworkers.
 
++++++++++++++
I received a third reply from Don Williams University of Louisville, Kentucky
on  a program, PDM93 that could be used to perform such calculations.
 
 
From: WILLIAMS%XRAY2 - at - ULKYVX.LOUISVILLE.EDU
 
        PDM93 is a state-of-the-art tool which may be used to model the
molecular electrostatic potential for molecular docking calculations.
This program may be used to investigate the validity of atomic charge or
site multipole models.  I append a brief description of this program.
 
 -Don Williams
 
 
Program PDM93, Potential Derived Multipoles
 
The following is a brief description of this program.
 
        Molecules interact with each other via their electric potential.
PDM93 finds optimized net atomic charges and other site multipole
representations of the molecular electric potential based on a variety
of models.  The program is easy to use, flexible and powerful.  Results
are obtained in a single iteration and a complete error treatment is
made which includes estimated standard deviation and correlation of
variables.  The program is written in Fortran 77 and runs on Unix,
Vax, and other computers with F77 capability.
 
(stuff deleted)
The rest of the note went on to describe some features and ordering info.
-----------------------
Finally, I decided to compile a list of additional references on the subject
which I include here. This is a partial list at best, and I encourage
readers to send any additions to this list to me. I will of course
compile these and send them out if there is sufficient interest.
Thanks to all who replied, or may do so in the future.
 
References on computational chemical approaches to compounds with TICT
involving rotation about aryl-NR2 bonds (so far):
 
Rettig,W., Bonacic-Koutecky,V. (1979) Chem Phys Lett 62, 115
 
Lipinski,j., et al. (1980) Chem Phys Lett 70, 449-453
 
Bonacic-Koutecky,V Michl, J., (1985) J Am Chem Soc 107, 1765-1766
 
Nowak, W, et al. (1986) J. Molec. Struct 139, 13-23
 
Rulliere, C., et al. (1988) Chem Phys Lett 143, 565-570
 
Illich,P., Pendergast,F.G., (1988) J Phys Chem 93, 4441-4447
 
Reviews on TICT:
 
Grabowski, Z.R., et al. (1979) Nouv. J Chim. 3, 443-454
 
Rettig,W., (1986) Angew Chem Int Ed Eng 25, 971-988
-------------------------------------------------------------------------
From: U6124673 : at : ucsvc.ucs.unimelb.edu.au

Dear Jon,

You may find the following references useful (& refs therein):

S. Larsson, E-T in Proteins, J.Chem.Soc., Faraday Trans., 79, 1375 (1983);
S. Larsson & A. Volosov, Dist Dependence in photo-induced intramol E-T,
   J.Chem.Phys., 85, 2548 (1986);
Ibid, 87, 6623, (1987);
S. Larsson & B. Kallbring, Charge sepn in 9-9'-dianthryl & a special pair
  treated by a semi-empirical reaction field method,
  Int.J.Quant.Chem.:Quant.Biol.Symp., 17, 189 (1990);
A.H.A. Clayton, et.al., A semi-empirical investigation of C-T interactions in
  rigid dimethoxynaphthalene-bridge-pyridinium systems,
  J.Phys.Chem. (1993) - a recent edition, I'm not sure which one.

As far as I understand it these refs use CNDO/S/CI method. The C-T state
is "created" by varing an electric field to simulate solvent reorganization.
Hope you find something useful,
regards
-------------------------------------------------------------------------
From: wieslaw -x- at -x- enstay.ensta.fr (chercheur-AP)

Dear Dr Jacobson,
 
I have noticed  that in your posting on MD calculations for
TICT related molecules the journal with the paper by Kato and Amamatsu
is erronously indicated. The full reference is:
 
S.Kato and Y.Amamatu, J.Chem.Phys.,92,7241 (1990).
(I am not sure spelling of the last author! I have no paper
nor journal with me!).

You might be interested also in the other paper by S.Kato:
"Dielectric relaxation dynamics os water and methanol solutions
 associated with the ionization of N,N-dimethylaniline:
 Theoretical analyses."
K.Ando, S.Kato, J.Chem.Phys. 95,5966 (1991).

Numerous references to theoretical works (quantum - chemical)
on TICT exhibitig molecules may be also find in our paper
"Theoretical study of singlet excited states of donor-acceptor
 naphthalene derivatives"
W.Nowak and W.Rettig , will apear in J.Mol.Struct. (Theochem),
probably this year (galey proofs were send back in May).

You may be also interested in experimental works on excited state
potentials, for example:
"Conformational changes upon S1<--S0 excitation in 4-DMABN and
some of its chemical analogs" , by
V.H.Grassian,J.A. Warren,E.R.Bernstein and H.V.Secor.
J.Chem.Phys. 90,3994 (1989).
-------------------------------------------------------------------------
From: elewars "-at-" alchemy.chem.utoronto.ca (E. Lewars)

There is a review on MINDO/3 in Chem Rev, ca. 1984, which likely has refs
to charge-transf complexes among its numerous refs.  Michael Dewar, the
main developer of semiempirical methods, discusses charge-transfer complexes
briefly on ps 121-122 of his autobiography, A Semiempirical Life (available
from the American Chem Soc); the refs he gives are
JACS 1964 1592
Tetrahedron Suppl 1966 7 97
Tetrahedron Letters 1967 5043
JACS 1968 90 1075.
-------------------------------------------------------------------------
From: PA13808%UTKVM1.BITNET { *at * } uga.cc.uga.edu

  It is difficult to answer your question without knowing more about the
   type of "CHARGE TRANSFER" complex your are interested in.If you are
  concerned with geometry it is probably better to forget the term
  charge transfer and to think of them as weak complexes held together
  by dispersion forces and dipole-dipole forces(MULTIPOLE-MULTIPOLE
  and induced multipole multipole forces really). Then you have a whole r
  of models available.Very few "CT complexes"involve much charge transfe
  r in the ground state, The CT excitation which characterises them
  is to an excited state in which an electron is transferred from a donor
  to an acceptor. For example many PI/PI* type complexes. The only ones
  which involve CT in ground state are those in which a lone pair
  interacts with a polarisable acceptor  eg an amine complexing with the
 iodine molecule.(Characterised by a considerable dipole moment change
 in the ground state.
     General refs
       Theory of Molecular Interactions by I.G.KAPLAN(1986)
       Theoretical Models of chemical Bonding ed Z.B.Maksic PART 4
    Theoretical Treatment of Large Molecules and Their Interactions
    (Springer Verlag 1991)see also part3
       Molecular Spectroscopy, Electronic Structure and Intramolecular
       Interactions. (Springer Verlag1991
         John E. Bloor (PA13808 at UTKVM1.UTK.EDU)
-------------------------------------------------------------------------
--
################################################################
# Jon Erickson              e-mail: jaeric "at@at" mtcamm.monsanto.com #
# Monsanto Company, U3E     phone: (314) 694-1511              #
# 800 N. Lindbergh Blvd.    FAX: (314) 694-1080                #
# St. Louis MO, 63167                                          #
#                                                              #
# What is a magician but a practising theorist?                #
#                -- Obi-Wan Kenobi                             #
################################################################



Similar Messages
07/14/1993:  RE: Looking for info on twisted charge transfer states.
09/21/1993:  BITNET mail follows
10/02/1996:  SUMARY:PD atomic charges
02/26/1993:  summary: dna charges
07/07/1995:  Summary: Opinions on the quantum charges
10/25/1996:  charges and potentials
12/10/1993:  Population analysis and dipoles
08/23/1997:  	Re: CCL:MM parameter development
08/01/1996:  Re: CCL:M:Heat of formation calculation using MOPAC.
06/08/1993:  undergrad computational chem


Raw Message Text