From chemistry-request ^at^ ccl.net Mon Jun 6 11:34:04 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j56FXtR4011942 for ; Mon, 6 Jun 2005 11:33:56 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 1F7813241C4; Mon, 6 Jun 2005 10:24:29 -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 10042-09; Mon, 6 Jun 2005 10:24:27 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 8B915324171; Mon, 6 Jun 2005 10:24:27 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Mon, 6 Jun 2005 10:37:29 -0400 X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: Radical Dimerization Date: Mon, 6 Jun 2005 10:37:27 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78B0E :a: srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Radical Dimerization Thread-Index: AcVpECjmrQ0WNMp6Qqa8wNN5RYvF+wBkIj7A From: "Shobe, David" To: "may abdelghani" , "Wai-To Chan" Cc: "ccl" X-OriginalArrivalTime: 06 Jun 2005 14:37:29.0441 (UTC) FILETIME=[4416A510:01C56AA5] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j56FY4R4011956 I reproduce May's original post: (for textual analysis :-) > Hello,CCLers > I want to study theoretically the Radical Dimerization of some monomers; > I would like to know, in particularly, why some dimizations is not acceble > (we can not build the polymer from this monomers). My question is: what are > the properties (total energy, spin density, charge density ), that I should > calculate, in order to answer on this problem? > Best regard > may abdelghani 'acceble' is missing some letters and could be either 'acceptable' or 'accessible'. Assuming the 2nd interpretation, the idea would be that if the monomer doesn't dimerize, it doesn't polymerize because dimerization is the first step of polymerization. Perhaps there is some parameter from conceptual density functional theory that indicates the propensity for radical attack. Of course you could also calculate activation energy for the process by calculating the transition state, e.g. for polyethylene: CH3CH2. + CH2CH2 --> CH3CH2CH2CH2. --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 :a: ccl.net] On Behalf Of may abdelghani Sent: Saturday, June 04, 2005 3:59 AM To: Wai-To Chan Cc: ccl Subject: CCL:Radical Dimerization Hello,CCLers (Mr Wai-To Chan) Thank you very much Dr Wai-To Chan, for your reply (help) on my message (problem), What is the difference between the tow The problem in other world; what is the factors that difficult (or help) the polymer formation. > When you said 'dimerization is not *acceptable*' > did you mean that > dimerization is not desired for the purpose of the synthesis of a > polymer or did you mean you cannot build a polymer because the radical > monomers fail to dimerize? What is the difference between the tow ? or what is the factors that difficult (or help) the polymer formation. best regards may abdelghani _____________________________________________________________________________ Dicouvrez le nouveau Yahoo! Mail : 1 Go d'espace de stockage pour vos mails, photos et vidios ! Criez votre Yahoo! Mail sur http://fr.mail.yahoo.com -= 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 :a: ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST :a: ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+