From owner-chemistry@ccl.net Wed Feb  3 21:14:01 2016
From: "Michael Morgan michaelmorgan937{:}gmail.com" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL:G: bimetallic catalyst
Message-Id: <-52003-160203172040-28576-7g0sJY/SmDgupaJ2xVOi2Q[A]server.ccl.net>
X-Original-From: "Michael Morgan" <michaelmorgan937]![gmail.com>
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Sent to CCL by: "Michael Morgan" [michaelmorgan937~!~gmail.com]
Hi Lara,

Maybe you can try QM/MM (for example ONIOM in Gaussian) to include some
solvent molecules in your calculations to see if things change.

Cheers,
Michael

-----Original Message-----
> From: owner-chemistry+michaelmorgan937==gmail.com---ccl.net
[mailto:owner-chemistry+michaelmorgan937==gmail.com---ccl.net] On Behalf Of
Lara Kabaln l.kabalan|-|ucl.ac.uk
Sent: Monday, February 1, 2016 4:18 AM
To: Morgan, Michael  <michaelmorgan937---gmail.com>
Subject: CCL: bimetallic catalyst


Sent to CCL by: "Lara  Kabaln" [l.kabalan * ucl.ac.uk] Dear All,

I am trying to study the synthesise of a bimetallic complex from its two
metal complexes. The problem is that I am getting with B3LYP and wb97xd an
endothermic reaction in gas phase while it is experimentally exothermic, I
also tried in solution using cpmc model the problem is that one of the metal
complex does not want to converge. Your helps are greatly appreciated,

Regards,

Larahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Feb  3 22:52:00 2016
From: "James Buchwald buchwj-*-rpi.edu" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: bimetallic catalyst
Message-Id: <-52004-160203221746-18678-rms3EQAkJG7aNWghAnPwLA[a]server.ccl.net>
X-Original-From: James Buchwald <buchwj- -rpi.edu>
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Date: Wed, 3 Feb 2016 22:17:35 -0500
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Sent to CCL by: James Buchwald [buchwj(-)rpi.edu]
When you tried to apply CPCM, did you first converge the electron 
density in the gas phase?  Implicit solvation convergence problems often 
arise if the initial guess is far from the gas phase electronic ground 
state.

Best,
James

On 02/01/2016 05:18 AM, Lara Kabaln l.kabalan|-|ucl.ac.uk wrote:
> Sent to CCL by: "Lara  Kabaln" [l.kabalan * ucl.ac.uk]
> Dear All,
>
> I am trying to study the synthesise of a bimetallic complex from its two metal complexes. The
> problem is that I am getting with B3LYP and wb97xd an endothermic reaction in gas phase while it is
> experimentally exothermic, I also tried in solution using cpmc model the problem is that one of the
> metal complex does not want to converge. Your helps are greatly appreciated,
>
> Regards,
>
> Lara>
>

-- 
James R. Buchwald
Doctoral Candidate, Dinolfo Laboratory
Dept. of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute
http://www.rpi.edu/~buchwj