Subject: Summary - B3LYP for H-bonded systems

From: Anatoli Korkin <[email-masked]>
Date: Wed, 13 Aug 1997 14:09:07 -0400 (EDT)

>Does any one know references on comparative ab initio and DFT (preferably 
>B3LYP) studies of H-bonded systems and proton transfer? Any reviews on
>this topic?

Dear CCLers,
CCLers,

Thanks to everybody who responded on my question. I have received as
much answers as requests for summary. It was also fun to hear from and
about my old friends and to make new contacts. H-boding seems to be a
nice topic for a chat, although I was surprized it is still so popular :-)

We have decided to extend our introduction a bit to cite and to discuss
some recent results.

Have a good day, everybody!

Anatoli

P.S. Sorry, I have no time to clean up messages properly. Please, substract 
what you need yourself. I also keep the addresses to let H-bonding community 
to have some local talks among them :-)

Summary:
--------

Dear Anatoli,

Dennis Salahub has worked on this extensively; several imporatant papers
were published recently, also with repsect to developing new functionals
for these purposes (BLap.. functionals).

What systems are you interested in? Please summarize the responses,
I'm curious.

Hope all is well at your end. It's finally HOT here (for German standards).

All the best,
Peter

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HI, ANATOLI -

     I can certainly give you one.
J. E. Del Bene, W. B. Person, and K. Szczepaniak,
J. Phys. Chem. 99, 10705 (1995).

     DFT/B3LYP can be quite erratic.  What's up?????   Janet

hi Anatoli, 

I've been working for a while in H-bonded systems comparing dft (b3lyp is
included) and ab-initio methods. 
Maybe this can help:

"Cooperative effects in water trimers. The performance of density
functional approaches" L. Gonzalez et al.  J. Molec. Struct. (Theochem)
371 (1996) 1

"High level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O
complexes as prototypes of multiple h-bonded systems" L. Gonzalez et al. 
J. Comput. Chem. 18 (1997) 1124.

Best wishes, 

	Leticia Gonzalez
*********************************
*  Leticia Gonzalez             *
*  Dept. of Chemistry           *
*  Dalhousie University         *
*  Halifax, NS  B3H 4J3         *
*  Canada                       *
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*  Phone:   902-494 7021        *
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Hi Anatoli,

I assumed you already received a message from Leti Gonzales about her 
work done on water dimers (she sits next door in Boyd's lab).

I also can add to that list a paper J.Chem.Soc., Faraday Trans., 
1997, 93(2), 333.

Best regards,

Vladimir

**********************************************************************
Vladimir V. Murashov                 

Department of Chemistry                  tel   : +1-902-494-6538
Dalhousie University                     fax   : +1-902-494-1310
Halifax, NS                              E-mail: [email-masked]
Canada B3H 4J3
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I hope you find the following references useful.

Sim et al. JACS 1992, 114, 4391 "Gaussian density functional calculations on h 
bonded systems"

Kovacs et al J. Comp. Chem. 1996, 17(16), 1804 "Theoretical study of 
intramolecular hydrogen bonding ... "

Gonzalez et al J. Comp. Chem. 1997, 18, 1124 " High level ab initio versus dft 
calculations on ... "

Hobza et al J. Comp. Chem. 1995, 16(11), 1315 " density functional theory and 
molecular clusters"

Kind Regards,
Damian Moran

    email: [email-masked]  voice:(+61) 2 9850 8278 
fax:(+61) 2 9850 8313 www:http://www.chem.mq.edu.au/~dmoran
School of Chemistry,Macquarie University,NSW 2109 Australia

H-bonded, i don't know, but you might find

@ARTICLE{Jursic1996a,
        AUTHOR             = {Branko S. Jursic},
        JOURNAL            = CPL,
        PAGES              = {603-608},
        TITLE              = {Density functional theory study of radical 
hydrogen abstraction with hydrogen and hydroxyl radicals},
        VOLUME             = {256},
        YEAR               = {1996}
}

interesting anyway.
---------------------------
Dear Anatoli,

a comparison between HF, MP2, different DFT methods and experimental data 
for the water dimer and hydrogen bonded base pairs is given in:

A. St-Amant, Density functional methods in biomolecular modeling, Reviews 
in Computational Chemistry 7, chapter 5, VCH 1996.

We have carried out some calculations of hydrogen bonded nucleic acid base 
pairs at MP2/6-31G**//HF/6-31G** and B3LYP/6-31G** level. The B3LYP-
intermolecular distances seem to be somewhat better than the HF- 
distances and the interaction energies from single point MP2 and B3LYP 
are in reasonable agreement.

Michael Meyer

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Institut fuer Molekulare Biotechnologie (IMB)     
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Anatoli, in response to your question about proton transfer and DFT
methods, we have been doing alot of calcs on the effectiveness of 
various DFT methods for the study of short, strong (or low-barrier)
hyrogen bonds. One of these studies will come out this month in JACS,
watch for it!

If I had to summarize, I would say that in general the B3LYP functional
gives geomtries and energies of reactions almost identical to MP2 in all
cases. BLYP itself often gives hydrogen bond energies a little larger
than either MP2 or B3LYP.  For the hydrogen bifluoride system (coming
out in Theochem shortly) the B3LYP, BLYP, MP2, MP3, MP4, QCISD,and CCSD
results are almost identical. The SVWN and HF results are somewhat 
different than the other correlated methods.

If you are interested in more specifics just contact me.

Mike M.

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hese may be of some use:
Proton affinity and DFT  Phys Chem (jpc) 100 (1996) 11595

Deprotonation (E2 reactions) jpc 100 (1996) 16892

Gas-phase acidity            jpc 100 (1996) 17465

C-H...O hydrogen bonds, MP2 cf. B-LYP
                             Chem Phys Letters 266(1,2) (1997) 23
----------

Your friend Igor Svishchev has just joined our Department.

   Best Wishes,

   E. Lewars
=================

Dr. Korkin - 
Forgive me if I recommend a couple of my own publications:
A. T. Pudzianowski, "A Systematic Appraisal of Density Functional
Methodologies for Hydrogen Bonding in Binary Ionic Complexes," 
J. Phys. Chem. 100 (12), 4781-4789 (1996)     and

A. T. Pudzianowski, "Current computational approaches to the strong
hydrogen bond," Recent Res. Devel. in Physical Chem., 1, 81-97 (1997).

The first deals with the strong H-bond and has a lot to say about
comparisons of B3-LYP and B-LYP with MP2, mostly with the 6-311++
G(d,p) basis set. The second is a review of the whole area of com-
putational descriptions of the strong H-bond. The reference is
a bit obscure, so if you're interested please let me know and I'll
send you a reprint.
            Hoping this will be helpful,
             Andrew Pudzianowski
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Bristol-Myers Squibb PRI      
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Perhaps

J. M. L. Martin, V. Aviyente, and C. Lifshitz, ``The insertion of amines 
and alcohols into proton bound dimers. A density functional study'', 
Journal of Physical Chemistry A 101, 2597-2606 (1997) 

might interest you.

JM
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See for a very recent review :
	
	Carlo Adamo, Vincenzo Barone
	Structural and Dynamical Features of Hydrogen Bonds
	from Conventional and Hybrid Density Functional Methods
	in : Recent Advances in Density Functional Meythods, Part II,
	Ed.: Delano P. Chong, World Scientific, 1997, Chap. 5,
	pp. 115-164
	( Recent Advances in Computational Chemistry, Vol.1 )

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Hi Anatoli,

try

1. P. Hobza, J. Sponer, T. Reschel: "Density Functional Theory and
   Molecular Clusters", J. Comput. Chem. 16 (1995) 1315

2. M. Planas, C. Lee, J. Novoa: "Kinetic of the Proton Transfer in X-(H2O)4
   Clusters (X=H2O, NH3, H2S, and HCl): Evidence for a Concerted Mechanism",
   J. Phys. Chem. 100 (1996) 16495

3. J. Del Bene, W. Person, K. Szczepaniak: "Properties of Hydrogen-Bonded
   Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p)
   Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental Data",
   J. Phys. Chem. 99 (1995) 10705

4. Z. Latajka, Y. Boutellier, S. Scheiner: "Critical assessment of density
   functional methods for study of proton transfer processes. (FHF)-", Chem.
   Phys. Lett. 234 (1995) 159

5. Z. Latajka, S. Berski: "Density functional study of the H3N-Cl2 system - the
   importance of Hartree-Fock exchange in density function methods", J. Mol.
   Struct. (Theochem) 371 (1996) 11

6. J. Lundell, Z. Latajka: "Density Functional Study of Hydrogen-Bonded Systems:
   The Water-Carbon Monoxide Complex", J. Phys. Chem. A 101 (1997) in press.

Sincerely yours,
Bernd

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Institut fuer Physikalische und Theoretische Chemie
Universitaet Potsdam
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