From chemistry-request -A_T- ccl.net Wed Nov 19 12:55:40 2003 Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJHt9RW006880 for ; Wed, 19 Nov 2003 12:55:09 -0500 Received: from [128.175.138.90] ([128.175.138.90]) by copland.udel.edu (8.12.10/8.12.10) with ESMTP id hAJHt8bk017956 for ; Wed, 19 Nov 2003 12:55:08 -0500 (EST) Message-Id: <200311191755.hAJHt8bk017956{at}copland.udel.edu> X-Mailer: Microsoft Outlook Express Macintosh Edition - 4.5 (0410) Date: Wed, 19 Nov 2003 12:47:36 -0500 Subject: protonation/deprotonation at the excited state: computational evidence From: "Olga Dmitrenko" To: chemistry{at}ccl.net Mime-version: 1.0 X-Priority: 3 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-Spam-Score: 0.9 DEAR_SOMEBODY,SPAM_PHRASE_00_01 X-Scanned-By: MIMEDefang 2.37 X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear All, I would like to suggest in my paper that nitrogen atom in my molecule (urocanic acid) becomes more basic upon excitation. Is it enough to demonstrate that a particular atom, in my case nitrogen, has significantly increased electron density at the excited state when comparing HOMO and LUMO molecular orbital pictures? I did literature search - not much outcome. Any references would be of great help - thanks in advance. Bests, Olga