- From: "Shobe, David"
- Subject: CCL:G: QST
- Date: Fri, 17 Aug 2007 22:01:52 +0200
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.
> 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?
On Thu, 2007-08-16 at 22:34 +0530, Shrinwantu Pal paul _ jncasr.ac.in
> Sent to CCL by: "Shrinwantu Pal" [paul-#-jncasr.ac.in]
> Dear CCLers,
> i am trying to find out the approximate structure of a transition
> for a particular structure.
> It so happens that as the reaction proceeds the central C goes from
> 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
> also the options included in the com file were:
> #T uhf/6-31G(d,p) opt=QST2 Test
> 0 1
> * acetone + Na(neutral)
> * etc.
> 0 3
> * ketyl(.-) + (Na+) ion pair
> i truly would be indebted about any advice that i get.
> if a vary the distance of a Na atom from the central C while doing an
> 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
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