From owner-chemistry _-at-_)ccl.net Fri Aug 17 16:40:01 2007
From: "Shobe, David David.Shobe- -sud-chemie.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: QST
Message-Id: <-34948-070817160232-30727-Tntlhwe1zdxcQZPpCw0nvQ:server.ccl.net>
X-Original-From: "Shobe, David" <David.Shobe[*]sud-chemie.com>
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Date: Fri, 17 Aug 2007 22:01:52 +0200
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Sent to CCL by: "Shobe, David" [David.Shobe*_*sud-chemie.com]
Igor's right, both product and reactant should be doublets.  The system
C3H6NaO has an odd number of electrons.

--David Shobe

-----Original Message-----
> From: owner-chemistry|,|ccl.net [mailto:owner-chemistry|,|ccl.net] 
Sent: Friday, August 17, 2007 11:00 AM
To: Shobe, David
Subject: CCL:G: QST


Sent to CCL by: "Igor Filippov [Contr]" [igorf!A!helix.nih.gov]
Looks like the angular momentum is not conserved in this reaction, are
you sure you have your reactants/products set up correctly?

Igor


On Thu, 2007-08-16 at 22:34 +0530, Shrinwantu Pal paul _ jncasr.ac.in
wrote:
> Sent to CCL by: "Shrinwantu Pal" [paul-#-jncasr.ac.in]
> 
> Dear CCLers,
> 
> i am trying to find out the approximate structure of a transition
state
> for a particular structure.
> 
> It so happens that as the reaction proceeds the central C goes from
sp2 to
> sp3/sp2 character.
> 
> eg. like the conversion of acetone to a radical anions(ketyl) with the
> additon of Na metal.
> 
> i am using QST.
> however the job gets terminated saying; the last line reads:
> 
> "
> Inconsistency:  ModMin=   2 Eigenvalue= 3.69885497D-04.
>  Error termination via Lnk1e in /opt/g03/l103.exe at Thu Aug 16
20:40:26
> 2007.
> 
> "
> 
> 
> also the options included in the com file were:
> 
> **********************************%chk=qst2.chk
> %mem=25MW
> %nproc=1
> #T uhf/6-31G(d,p) opt=QST2 Test
> 
>  Reactants
> 
> 0 1
> *
> *
> *                 acetone + Na(neutral)
> *
> *
> *  etc.
> 
> 
>  Products
> 
> 0 3
> *
> *                  ketyl(.-) + (Na+)  ion pair
> 
> 
> i truly would be indebted about any advice that i get.
> 
> 
> Also,
> 
> if a vary the distance of a Na atom from the central C while doing an
UHF
> calculation should i be able to observe a rehybridisation of the
> originally sp2 carbon??
> 
> how to locate the TS?
> 
> opt(modredun) option gives me a minima.. not a TS
> 
> 
> Shrinwantu Pal
> TSU
> JNCASR
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