From chemistry-request@server.ccl.net Sun Feb 4 20:58:52 2001 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f151wqw15066 for ; Sun, 4 Feb 2001 20:58:52 -0500 Received: from mercury.chem.csiro.au (mercury.chem.CSIRO.AU [138.194.50.8]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id UAA11627 for ; Sun, 4 Feb 2001 20:58:48 -0500 (EST) Received: from [138.194.46.107] (cpr-46107.chem.csiro.au [138.194.46.107]) by mercury.chem.csiro.au (8.9.3/8.9.3) with ESMTP id MAA22705 for ; Mon, 5 Feb 2001 12:58:44 +1100 (EST) X-Sender: win097@clex1.vic.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 5 Feb 2001 12:58:42 +1100 To: chemistry@ccl.net From: "Dr. Dave Winkler" Subject: DFT calculations of NMR shifts in norbornadiene Dear Netters, I hope someone can provide a simple answer to a frustrating problem. I've run DFT TZVP/bp calculation on cubane using DGauss and got excellent agreement between IGLO/LORG values and experiment or 13C shifts. I'm trying to do the same with norbornadiene (same basis set) and get crazy values compared with experiment, particularly for the proton shifts. The sp2 and sp3 carbon 13C shifts seemed to be reversed compared with experiment. The geometries are optimized at DFT TZVP/bp too. Gaussian HF calculations get much closer to experiment. Cheers, Dave Dr. David A. Winkler Email: dave.winkler@molsci.csiro.au Senior Principal Research Scientist Voice: 61-3-9545-2477 CSIRO Molecular Science Fax: 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au