From owner-chemistry@ccl.net Fri Aug 17 01:37:01 2007 From: "Shrinwantu Pal paul _ jncasr.ac.in" To: CCL Subject: CCL:G: QST Message-Id: <-34946-070816134057-12217-ywyS3C5lFBFDbtqcN2PB8w/./server.ccl.net> X-Original-From: "Shrinwantu Pal" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Thu, 16 Aug 2007 22:34:13 +0530 (IST) MIME-Version: 1.0 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 India From owner-chemistry@ccl.net Fri Aug 17 11:29:01 2007 From: "Igor Filippov Contr igorf.]|[.helix.nih.gov" To: CCL Subject: CCL:G: QST Message-Id: <-34947-070817110053-20936-K1J6JHArQCqeuyhkWBCMAQ]|[server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 17 Aug 2007 11:00:21 -0400 Mime-Version: 1.0 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 > India From owner-chemistry@ccl.net Fri Aug 17 16:40:01 2007 From: "Shobe, David David.Shobe- -sud-chemie.com" To: CCL Subject: CCL:G: QST Message-Id: <-34948-070817160232-30727-Tntlhwe1zdxcQZPpCw0nvQ:server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Aug 2007 22:01:52 +0200 MIME-Version: 1.0 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 > Indiahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. 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