Subject: solvent effect on electronic spectra - summary

From: <[email-masked]>
Date: Wed, 7 Feb 1996 16:10:15 -0500

Hi, there!

Here is the summary of the messages I got in response to my previous
message about solvent effect on the electronic spectra.  Many thanks
to everybody who kindly replied my query.

In addition to the literature provided by the enclosed messages, I
also found a chapter on the same subject in the old book "Molecular
Interactions and Electronic Spectra" by N. Mataga and T. Kubota (1970,
Dekker).  It's kind of old, but the review delivers some theoretical
background.

Again, thank you all for the help.

Happy computing!

Huang TANG
-Cornell Quantum Therapy Center 
 for Molecules and Solids :-)

*********************** my original message *************************

I was asked lately by someone who was interested in theoretical
studies on solvent effect on the electronic transitions of organic
compounds.  Could you guys point me to recent publications on this
subject?  

************************* summary of replies ************************

From: Sergio Nuzzo <[email-masked]>

look up the following article:

	B. Brunschwig, S. Ehrenson and N. Sutin
	J. Phys. Chem. 1987 (91) 4717-4723

sergio

------------------------------------------------------------------------
From: [email-masked] (Iain McVey)

Here are some references that I have

Blair et. al.  JACS 1986, 111, 6948-6956

Blair et. al. J Physical Chemistry 1990, 94, 4470-4476

Luzhkov and Warshel  JACS, 1991, 113, 4491-4499

Karelson and Zerner J Phys Chem 1992, 96, 6949-6957

I'm plannig to do my Prop Oral on a similar project so I may be able
to tell you more in a few months if you're still interested then drop
me a line and I'll send you a copy of my literature review.  Assuming
that what I wnat to propose has not already been done :)

hope this helps

Iain

------------------------------------------------------------------------
From: YONG HUANG <[email-masked]>

I use COSMO model so I can give you two important papers papers on this.

A.Klamt and G.Schuurmann, "COSMO: A New Approach to Dielectric Screening in
Solvents with Explicit Expressions for the Screening Energy and its Gradient",
J.Chem.Soc.Perkin Trans. 2, 1993.

A.Klamt, "Conductor-like Screening Model for Real Solvents: A New Approach to
the Quantitative Calculation of Solvation Phenomena", J.Phys.Chem., 99, 2224,
1995.

------------------------------------------------------------------------
From: "Ernest Chamot" <[email-masked]>

Hi Huang,

It's not specifically the electronic transitions that you asked about:

But some of Chris Cramer's work shows strikingly good results in modeling
solvent effects, not only on the geometry and energy, but also the
electronic distribution with the SM-2 solvation model.  I have had similar
good results with the COSMO model in Mopac.  Cramer's most recent results
appeared in ECTOC-1 as paper #46, "Predicting Regioselectivity in the
Reduction of Polynitroaromatiocs in Aqueous Solution."  This was also
submitted for hardcopy publication recently, but I don't have that
reference.  Cris's email address is:

 [email-masked]

For Andreas Klamt's development of COSMO, check out:

 J. Phys. Chem. 1995, 99, 2224.

I hope this helps.

Ernest Chamot

------------------------------------------------------------------------
From: "Ferenc Molnar" <[email-masked]>

Hi!

Take a look at Volume 7 of the
"Reviews in Computational Chemistry", Lipkowitz, Boyd (Eds.).
There is a review about combined "QM/MM/MD" methods
that deals with solvent effects on electronic transitions.

Cheers,

Ferenc

-------------------------------------------------------------------------
From: Gerd Thys <[email-masked]>

Well, I tried this type of calculations once... I used the semi-empirical 
AM1 method as implemented in MOPAC. To simulate the solvent, I used the 
COSMO method (also implemented in MOPAC). I must say the calculated 
solvent effects aren't that big in my case, but I can imagine that when 
you have a molecule with a big difference in dipole moment in 
ground-state and excited state these influences get much bigger... In 
fact it was just a try-out...

If you want to read more about it, you can look at the paper I prepared 
for the 2nd Electronic Comp. Chem. Conference (ECCC2)... It's in review 
now, but it's still on-line...

http://sch-www.uia.ac.be/u/thys/eccc2/paper.html

A comprehensive overview of solvent effects (including calculations of 
all kind) can be found in 

'Solvent and Solvent Effects in Organic Chemistry' by Christian Reichardt
VCH Verlag, Weinheim, 1990 (2nd ed)
ISBN 3-527-26726-3  

If you get more replies, please forward to me... 

Best regards,

Gerd

--------------------------------------------------------------------------
From: [email-masked] (Alex de Vries)

Dear Huang TANG,

  I got your query on solvent effects on spectra from a friend of mine 
and I think I can help you with a few references:

  Some theory in:

  Theory of Solvent Effects on Electronic Spectra,
  H. Agren and K.V. Mikkelsen
  J. Mol. Struct. (THEOCHEM) 234, 425-467 (1991)

  Theory and Application:

  A.H. de Vries. P.Th. van Duijnen and A.H. Juffer
  Int. J. Quant. Chem., Quant. Chem. Symp. 27, 451-466 (1993)

  A.H. de Vries and P.Th. van Duijnen 
  Int. J. Quant. Chem. 1995 or 1996 (should be out by now)
  "Solvatochromism of the pi*<-n transition of acetone by 
combined quantum mechanical-classical mechanical calculations"

  J.T. Blair, K. Krogh-Jespersen and R.M. Levy
  J. Am. Chem. Soc. 111, 6948-6956 (1989)

  S.E. DeBolt and P.A. Kollman
  J. Am. Chem. Soc. 112, 7515-7524 (1990)

  V. Luzhkov and A. Warshel
  J. Am. Chem. Soc. 113, 4491-4499 (1991)

  J. Gao
  J. Am. Chem. Soc. 116, 9324-9328 (1994)

  M. Karelson and M.C. Zerner
  J. Am. Chem. SOc. 112, 9405-9406 (1990)

  N. Roesch and M.C. Zerner 
  J. Phys. Chem. 98, 5817-5823 (1994)

  I hope these will give you enough lead to dive into this 
fascinating subject.

  Alex de Vries