From chemistry-request@ccl.net Fri Jun 18 20:54:40 2004 Received: from smtp3.es.uci.edu (smtp3.es.uci.edu [128.200.80.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5J1sd7n027578 for ; Fri, 18 Jun 2004 20:54:39 -0500 Received: from 128.200.204.158 (dhcp-204158.bio.uci.edu [128.200.204.158]) by smtp3.es.uci.edu (8.12.8/8.12.8) with ESMTP id i5J1x6lV023060; Fri, 18 Jun 2004 18:59:06 -0700 Date: Fri, 18 Jun 2004 18:59:04 -0700 From: Qiang Lu X-Mailer: The Bat! (v1.62r) Reply-To: Qiang Lu Organization: UCI MBB X-Priority: 3 (Normal) Message-ID: <996418025.20040618185904)at(uci.edu> To: Errol Lewars CC: chemistry)at(ccl.net Subject: Re[2]: CCL:how to calculate proton dissociation energy in GAUSSIAN03 In-Reply-To: <40D36714.7090100)at(trentu.cA> References: <6039937.20040617140858)at(uci.edu> <40D36714.7090100)at(trentu.cA> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-NACS_ES-MailScanner: No viruses found X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Errol, Thank you for you reply. That is what I mean. And for the energy of H+, can I simply do a single point calculation of H+? -- Best regards, Qiang mailto:qiangl)at(uci.edu =================Original message text=============== Hello, You mean deltaE for the reaction BH --> B- + H+ , where BH is imidazole coordinated to Zn++? You calculate the energy of the optimized structure BH, and the energy of the optimized B-, and take the difference in E of the of thr reactant and the products. The level of the calc may be mnportant, so work your way up. EL === Qiang Lu wrote: >Dear CCL-ers, > >I want to calculate the proton dissociation energy of imidazole when >it is a ligand of ZN. Could you tell me some hint about how to perform >it? Any suggestion will be helpful. Thank you in advance. > > > > > ==============End of original message text=========== From chemistry-request@ccl.net Fri Jun 18 15:02:21 2004 Received: from mbx.unige.ch (mbx.unige.ch [129.194.9.229]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5IK2KlM019840 for ; Fri, 18 Jun 2004 15:02:21 -0500 Received: from CONVERSION-DAEMON.mbx.unige.ch by mbx.unige.ch (PMDF V6.2-X27 #30787) id <0HZI00901T7FBQ!at!mbx.unige.ch> for chemistry!at!ccl.net; Fri, 18 Jun 2004 22:06:52 +0200 (MEST) Received: from CHIAMMERCURE ([129.194.49.249]) by mbx.unige.ch (PMDF V6.2-X27 #30787) with SMTP id <0HZI007H8T7FPD!at!mbx.unige.ch> for chemistry!at!ccl.net; Fri, 18 Jun 2004 22:06:51 +0200 (MEST) Date: Fri, 18 Jun 2004 22:06:50 +0200 From: Marianne Seijo Subject: Need a makefile for UHBD in Linux.... please... To: chemistry!at!ccl.net Message-id: <009401c4556f$cacbef30$f931c281!at!unige.ch> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Mailer: Microsoft Outlook Express 6.00.2800.1409 Content-type: multipart/alternative; boundary="Boundary_(ID_T2k9yPmCbCu8fiNLqPFx0A)" X-Priority: 3 X-MSMail-priority: Normal X-Comment: This message was scanned against viruses by mbx.unige.ch. X-Spam-Status: No, hits=4.0 required=7.5 tests=HTML_50_60,HTML_MESSAGE, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --Boundary_(ID_T2k9yPmCbCu8fiNLqPFx0A) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: QUOTED-PRINTABLE Dear CCLers, I try to make a compilation in a Linux operating system (Mandrake 9.1= ),=20 I can compil it with the M.linux.src I find in the UHBD web, but the = executable I product is not correct... Have you ever got a correct makefile for linux operating system ??? Best regards,=20 M. Seijo. marianne.seijo!at!cabe.unige.ch --Boundary_(ID_T2k9yPmCbCu8fiNLqPFx0A) Content-type: text/html; charset=iso-8859-1 Content-transfer-encoding: QUOTED-PRINTABLE
Dear CCLers,
 
I try to make a compilation in a Lin= ux operating=20 system (Mandrake 9.1),
I can compil it with the M.linux.src= I find in the=20 UHBD web, but the executable I product is not correct...
 
Have you ever got a correct makefile= =20 for linux operating system ???
 
Best regards,
 
M. Seijo.
 
marianne.seijo!at!cabe.unig= e.ch
--Boundary_(ID_T2k9yPmCbCu8fiNLqPFx0A)-- From chemistry-request@ccl.net Fri Jun 18 15:28:00 2004 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5IKRxlM020604 for ; Fri, 18 Jun 2004 15:27:59 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id CF58B47FF7; Fri, 18 Jun 2004 16:31:27 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 02489-10; Fri, 18 Jun 2004 16:31:22 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com (srvkyem1.americas.sc-world.com [10.16.100.68]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 4E75647FF9; Fri, 18 Jun 2004 16:31:22 -0400 (EDT) content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Subject: RE: converting a -CH3 to a C(CH3)3 Date: Fri, 18 Jun 2004 16:31:22 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0047FD90..at..srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: converting a -CH3 to a C(CH3)3 Thread-Index: AcRVZ/nNS6pomZ9XSeSV6kXuOJbYOQAB5IcQ From: "Shobe, David" To: "Tamas E. Gunda" , "Richard Wood" , X-Spam-Status: No, hits=4.5 required=7.5 tests=MAILTO_TO_SPAM_ADDR,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i5IKS0lM020608 I haven't done synthetic organic chemistry in a while, but it would be a remarkable reaction if you could either: (1) directly replace the -CH3 groups attached to carbon with -tBu groups, or (2) methylate all the hydrogens of the -CH3 groups to give -tBu groups. This does leave one alternative, which is to (3) replace the entire -O-C(CH3)2-COOH group with the desired -O-C(tBu)2-COOH group by hydrolysis and reetherification. To reetherify, you'd need a (tBu)2C[+]COOH cation or the equivalent--perhaps one could be derived from the cyanohydrin of (tBu)2CO ?? Hope this helps. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request..at..ccl.net]On Behalf Of Tamas E. Gunda Sent: Thursday, June 17, 2004 3:27 AM To: Richard Wood; chemistry..at..ccl.net Subject: CCL:converting a -CH3 to a C(CH3)3 Hi This is not at all straightforward. In real life you cannot simply exchange a C-methyl like this to a t-butyl. It must be done in an earlier phase, and very probably you cannot find a ready-tailored side chain like this. Contact with the chemists originally synthesized the compound or check the literature. Tamas ----- Original Message ----- From: "Richard Wood" To: Sent: Wednesday, June 16, 2004 3:24 PM Subject: CCL:converting a -CH3 to a C(CH3)3 > > Hi all > > I didn't get a satisfactory answer, so I'll try again. > > I would like to replace an -O-C(CH3)2-COOH group with an > -O-C(C(CH3)3))2-COOH group. I know it can be done, because the group > that is on the molecule now replaced a methyl group. In other words, the > molecule I have is a derivative of a previously made one. I can't say > more than this about my molecule. Those of you that work for a company > will understand this. > > Richard > > Richard Wood wrote: > > > Hi all > > > > This a synthesis question. I've done some computations and converted > > a methyl group into a t-butyl group with no problem. > > > > My question is how can a methyl group be converted synthetically into > > a t-butyl group? If anyone out there knows how, including reagents, > > conditions etc. please let me know. > > > > Thank you in advance, > > Richard > > > > -- > Richard L. Wood, Ph. D. > Computational Chemist > SynVax, Inc. > N. Logan, UT 84341 > > > > > > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST..at..ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > > > > > > -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY..at..ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST..at..ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow..at..nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Fri Jun 18 14:21:57 2004 Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5IJLtlM018736 for ; Fri, 18 Jun 2004 14:21:56 -0500 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Fri, 18 Jun 2004 16:24:54 -0300 Message-ID: From: Ian Hovell To: "'chemistry'" Subject: CCL: Freq calculation error in G03 Date: Fri, 18 Jun 2004 16:24:53 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i5IJLvlM018744 Dear CCLers, I have carried out the following frequency calculation in G98w without problems. But on using G03 on the same computer I get the following error. Any suggestions would be extremely welcome and a summary of the replies will appear. The molecule is optimised and a frequency calculation is performed and then repeated in a second job which scales the frequencies at 298K The 2 lines I use to perform this second job are:- # freq=(noraman,readiso,readfc) ub3lyp/6-31+g(d) geom=Allcheck 298.15 1.0 0.9806 end of job file The edited result from G03 is shown below. Recover connectivity data from disk. WANTED A FLOATING POINT NUMBER AS INPUT. FOUND A STRING AS INPUT. Atom number 3, atomic number 1: [1] ? Error termination via Lnk1e Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Cijncia e da Tecnologia- MCT Avenida Ipj, No 900 - Cidade Universitaria Ilha do Fundco Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 7344 ou 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell=at=cetem.gov.br