From chemistry-request@ccl.net Mon Dec 20 05:21:10 2004 Received: from mail2.cc.huji.ac.il (mail2.cc.huji.ac.il [132.64.1.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBKAL7m2013387 for ; Mon, 20 Dec 2004 05:21:08 -0500 Received: from localhost (localhost [127.0.0.1]) by mail2.cc.huji.ac.il (Postfix) with ESMTP id 92F36146B01; Mon, 20 Dec 2004 12:37:05 +0200 (IST) Received: from mail2.cc.huji.ac.il (localhost [127.0.0.1]) by localhost (VaMailArmor-2.0.1.16) id 21023-154051E8; Mon, 20 Dec 2004 12:37:05 +0200 Received: by mail2.cc.huji.ac.il (Postfix, from userid 31998) id 6B9F0146AF0; Mon, 20 Dec 2004 12:37:05 +0200 (IST) Received: from default.pob.huji.ac.il (motrab3.ch.huji.ac.il [132.64.98.8]) by mail2.cc.huji.ac.il (Postfix) with ESMTP id 2BE14146AED for ; Mon, 20 Dec 2004 12:37:05 +0200 (IST) Message-Id: <5.1.0.14.0.20041220122231.00a931f0-.at.-pob.huji.ac.il> X-Sender: ivan-.at.-pob.huji.ac.il Date: Mon, 20 Dec 2004 12:37:05 +0200 To: chemistry-.at.-ccl.net From: Ivan Aprahamian Subject: Z-MATRIX of 5MeC60H/5MeC60- Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Level: X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net To whom may it concern, I am interested in receiving the Z-matrix(s) of 5MeC60H or its anion 5MeC60 monoanion (C5V symmetry for the anion) (the 5phenyls will do also) These are fullerenes to which five methyls are added around the periphery of a corannulene subunit, isolating a cyclopentadiene (or its anion) I can't find the coordinates in the papers that did calculations on the compounds - a figure of the compound/s appears in JOC 1997, 62, 7912. Thank you in advance Ivan ................................................................................... If you desire peace of soul and happiness, then believe; If you would be a disciple of truth then inquire. Nietzsche ................................................................................... Ivan Aprahamian Department of Organic Chemistry, The Hebrew University of Jerusalem, Jerusalem, 91904, Israel. Tel: ++ 972-2-6586272/258 Fax: ++ 972-2-6527547 E-mail: ivan-.at.-pob.huji.ac.il From chemistry-request@ccl.net Mon Dec 20 11:04:28 2004 Received: from post.it.helsinki.fi (post.it.helsinki.fi [128.214.205.132]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBKG4QmE006743 for ; Mon, 20 Dec 2004 11:04:27 -0500 Received: from soul.it.helsinki.fi (soul.it.helsinki.fi [128.214.189.108]) by post.it.helsinki.fi (8.13.1/8.13.1) with ESMTP id iBKGKPSk026559 for ; Mon, 20 Dec 2004 18:20:25 +0200 Received: from soul.it.helsinki.fi (localhost [127.0.0.1]) by soul.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id iBKGKPx3251538 for ; Mon, 20 Dec 2004 18:20:25 +0200 (EET) Received: from localhost (mpjohans@localhost) by soul.it.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id iBKGKPP3251430 for ; Mon, 20 Dec 2004 18:20:25 +0200 (EET) X-Authentication-Warning: soul.it.helsinki.fi: mpjohans owned process doing -bs Date: Mon, 20 Dec 2004 18:20:24 +0200 (EET) From: Mikael Johansson X-X-Sender: mpjohans~at~soul.it.helsinki.fi To: chemistry~at~ccl.net Subject: CCL: Unoccupied orbitals, eigenvalues Message-ID: MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="1824380544-1125546758-1103559624=:251477" 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 This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. --1824380544-1125546758-1103559624=:251477 Content-Type: TEXT/PLAIN; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: QUOTED-PRINTABLE Hello All! Catalysed by the latest in the row of experimental observations of=20 molecular orbitals (which nicely also measures the phase of the orbital)=20 [1], I again started pondering on the reality of the _unoccupied_ MO's,=20 this time especially between the qualitative difference (if any) between=20 unoccupied orbitals with negative energies versus those with positive=20 energies. Positive orbital energies for occupied orbitals indicate the=20 non-existence of the orbital, or at least the inability of the chosen=20 computational method to give a proper description of it (a larger, more=20 diffuse basis set will just throw the electron, "orbital", away from the=20 molecule) [2]. Assuming for the moment that also unoccupied (virtual) orbitals have=20 physical meaning, would then the ones with negative energies (if there=20 are any for a give species) be "more real" than the ones with positive=20 energies? I have not come across a disussion on this, or at least don't=20 remember having done so. [1] J. Itatani et al., "Tomographic imaging of molecular orbitals", Nature 432 (2004) 867-871. [2] I like the discussion in: N. R=F6sch, S.B. Trickey, J. Chem. Phys. 106 (1997) 8940-8941. Merry Christmas, Mikael J. http://www.helsinki.fi/~mpjohans/ --1824380544-1125546758-1103559624=:251477--