From sanja@indigo.irb.hr Mon Jun 5 03:47:03 1995 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.10/930601.1506) id DAA01088; Mon, 5 Jun 1995 03:36:25 -0400 Received: by indigo.irb.hr (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@ccl.net id JAA02113; Mon, 5 Jun 1995 09:38:10 -0700 From: "sanja" Message-Id: <9506050937.ZM2111@indigo.irb.hr> Date: Mon, 5 Jun 1995 09:37:54 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@ccl.net Subject: smiles-summary Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear netters, Here is the summary of the responses answering my question about converting smiles notation in some other formats: >The Chemeleon/ConSystant complex, which is purchased with ISIS/Draw, >COBRA (Oxford molecuar) and CONCORD (sorry don't know who produces it) >are two I can think of. They read the smiles format and produce a rough >structure based on the connectivity. The output is a standard coordinate >file. >Wait a few days and you'll see an announcement for >a free software package which will do this. >Try Bob Pearlman's CONCORD. Distributed by Tripos: > 1699 S. Hanley Rd. > Suite 303 > St. Louis, MO 63144, USA > 1-314-647-1099 (phone) >Or COBRA distributed by Oxford Molecular Ltd. > The Magdalen Centre > Oxford Science Park > Oxford OX4 4GA United Kingdom > 0865 784600 (phone) >Chemeleon might do the job. It is bundled with ISIS Draw or you can >purchase it separately. >Another possibility is BABEL (the chemistry version, not the word >processor convertor version). >Our Kekule program writes SMILES (and many other formats), but does not >read SMILES (we recommend Chemeleon for that -- it interfaces well). We >write MOLfile (among others) -- I suspect that is the closest to what you >need that we provide directly. >THE standard program for doing such conversions is Concord, developed by >Prof. Robert Pearlman and associates at UT Austin. Concord is marketed by >Tripos, Inc. >Concord converts SMILES notation into a variety of Cartesian formats >including Sybyl MOL file, MDL MOLfile, and input files compatible with >quantum programs such as MOPAC and Gaussian. I recommend the program >very highly. >There are two prgrams I know of offhand to convert SMILES to other >formats: > A) Tripos sells a program called dbtranslate that converts between >SMILES, SLN (Tripos' SMILES-like molecule description), maccs files, and >Sybyl mol files. It works fairly well although it chokes on some >complicated aromatic systems when it tries to convert them to a kekule >form for maccs files. > B) Daylight has a few utilities in their contrib directory that convert >SMILES to maccs files. I don't use them much but they seem well written. > You can try a program translating various input an output files >e.g., babel which is in ftp site: ftp.fu-berlin.de in >/science/chemistry/babel. You will find there a README file explainig >which types of files are to be converted. The file babel-1.06f.tar.gz >contains a source program in C which can be easily compiled for any >any computer operating system. Thanx to all who have contributed to these informations. Zeljka Medven Ruder Boskovic Institute Bijenicka 54, POB 1016 HR-41001 Zagreb, CROATIA e-mail:MEDVEN@OLIMP.IRB.HR From mailer-daemon@csv.warwick.ac.uk Mon Jun 5 06:47:05 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA02656; Mon, 5 Jun 1995 06:43:24 -0400 Message-Id: <22976.199506051042@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id LAA22976; Mon, 5 Jun 1995 11:42:56 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA01433; Mon, 5 Jun 95 11:57:38 +0100 From: Craig Wilson Subject: Summary: Bell Tunnellin Correction To: chemistry@ccl.net Date: Mon, 5 Jun 95 11:57:38 BST Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] Dear Members, Recently, I asked this question on the list. Since a few people have asked me to send them any replies I may have received, here is a summary, along with the original question. -------------------------------------------------------------------------------- Original question: To All, I notice that there has been some discussion of the Bell tunnelling correction on the list recently. Could someone please point me to a reference (preferably a paper) on this subject? Thanks in advance, Craig Wilson -------------------------------------------------------------------------------- Replies were as follows: From: kckyung@munhak.inha.ac.kr (Kim Chan Kyung) Message-Id: <9505311642.AA11918@munhak.inha.ac.kr> Subject: Re: CCL:Bell Tunnelling Correction To: msrge@csv.warwick.ac.uk (Mr C Wilson) Date: Wed, 31 May 1995 16:42:44 +0000 (CUT) Hi, You can find a reference in one of my paper published in the J. Am. Chem. Soc., 112, 4186 (1990). Hope this will help you. Best wishes, Chan -- ================================================================================ Prof. Chan Kyung Kim Assistant Professor (Tel) 82-32-860-7684 Department of Chemistry (Fax) 82-32-867-5604 Inha University (E-mail) kckyung@munhak.inha.ac.kr Inchon, Korea 402-751 ================================================================================ -- ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* From elewars@alchemy.chem.utoronto.ca Mon Jun 5 11:32:10 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/930601.1506) id LAA08317; Mon, 5 Jun 1995 11:32:03 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id LAA11267 for chemistry@ccl.net; Mon, 5 Jun 1995 11:32:02 -0400 Date: Mon, 5 Jun 1995 11:32:02 -0400 From: "E. Lewars" Message-Id: <199506051532.LAA11267@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: MOLWIN PROGRAM Someone expressed interest in the program MolWin, which I described a couple days ago (it takes Cartesians, or an unedited Gaussian output, or a PDB file and shows the molecule. The picture can be edited with WordPerfect and printed. Gaussian frequencies can be animated). The program resides in oak.oakland.edu pub/msdos/chemistry If for some reason you can't get it from there, contact the author: Dr Pavel Ganelin 48ganelin@cua.edu (Chem Dept, Catholic U of America) ==== Errol Lewars ===== From imcvey@aquarius.kent.edu Mon Jun 5 13:47:11 1995 Received: from aquarius.kent.edu for imcvey@aquarius.kent.edu by www.ccl.net (8.6.10/930601.1506) id NAA11592; Mon, 5 Jun 1995 13:36:40 -0400 From: Received: by aquarius.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA10601; Mon, 5 Jun 1995 13:31:28 -0400 Message-Id: <9506051731.AA10601@aquarius.kent.edu> Subject: SUMMARY: Redox potentials from HOMO/LUMO To: CHEMISTRY@ccl.net Date: Mon, 5 Jun 1995 13:31:27 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23alpha2] Content-Type: text Content-Length: 18339 Hello All, A long time ago it seems (at least two weeks) I asked a question about relating HOMO/LUMO energies to the redox potentials of a heterogeneous set of molecules. I received a lot of summary requests, and a number of responses giving excelenent advice. Thank you to all who responded and here is a summary My original questions was: ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Greetings All, I am about to try to generate a corelation between the HOMO and/or LUMO energies and the redox potentials for a selection of organic molecules,the selection of molecules I think I want to study are likely to be quite heterogeneous (i.e. some aromatics, aliphatics, olefins etc..) My question is: has this been done before, and do you think it will be necessary to use CI in order to produce reasonable values for the HOMO and LUMO energies All suggestions warmly welcomed If requested I will of course supply a summary Iain McVey Graduate Student Department of Chemistry Kent State University Kent, Ohio 44242 imcvey@phoenix.kent.edu and here are the responses: ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Thu May 18 15:57:24 1995 Received: from myriad.cis.pitt.edu by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA37342; Thu, 18 May 1995 15:57:23 -0400 Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #10002) id <01HQNJWXJL8W9N43RT@vms.cis.pitt.edu>; Thu, 18 May 1995 15:59:30 -0400 (EDT) Date: Thu, 18 May 1995 15:59:30 -0400 (EDT) From: SATYAM@vms.cis.pitt.edu Subject: Re: CCL:redox potentials from HOMO/LUMO To: imcvey@Phoenix.kent.edu Message-Id: <01HQNJWXKE6Q9N43RT@vms.cis.pitt.edu> X-Envelope-To: imcvey@Phoenix.kent.edu X-Vms-To: IN%"imcvey@Phoenix.kent.edu" Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Status: RO Dear Iain, Many books discuss this aspect..and treat these correlations from the prespective of different quantum theory level..e.g. book on photoinduced electron transfer by M. A. Fox..discusses in tables the correlations of redox potentials with homo / lumo for different class of molecules..aromatics, polycyclic etc etc. Some excellent organic chemistry books also give such relations.. most of them from HMO model .. should you require more information I will be glad to discuss.. plus I remain interested in your results too. Best wishes, Satyam ----------------------------------------------------------- Dr. Satyam Priyadarshy 905 Chevron Science Center (412) 624 1217 Department of Chemistry Fax (412) 624 8552 University of Pittsburgh Email satyam@hathi.chem.pitt.edu Pittsburgh , PA 15260 satyam@vms.cis.pitt.edu ---------------------------------------------------------------------- ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Thu May 18 21:18:59 1995 Received: from kodak.com by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA82571; Thu, 18 May 1995 21:18:58 -0400 Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA10720 (5.67b/IDA-1.5 for <@kodakr.Kodak.COM:imcvey@Phoenix.kent.edu>); Thu, 18 May 1995 16:44:23 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (931110.SGI/931108.SGI.ANONFTP) for @kodakr.Kodak.COM:imcvey@Phoenix.kent.edu id AA27611; Thu, 18 May 95 16:44:05 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA12393; Thu, 18 May 1995 16:30:06 -0400 Date: Thu, 18 May 1995 16:30:06 -0400 From: lrbu00@xd88.kodak.com Message-Id: <9505181630.ZM16487@xd88.kodak.com> In-Reply-To: imcvey@Phoenix.kent.edu (McVey Iain ) "CCL:redox potentials from HOMO/LUMO" (May 18, 1:57pm) References: <9505181757.AA82660@Phoenix.kent.edu> X-Mailer: Z-Mail (3.0.0 15dec93) To: imcvey@Phoenix.kent.edu (McVey Iain ) Subject: Re: CCL:redox potentials from HOMO/LUMO Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Status: RO Calibrations were done in the parameterisations of MNDO, AM1, and PM3 on IP's via Koopmans' theorem . C.I. does not back-influence the Homo and Lumo... in that they are used directli in the C.I. calculation... Regards, John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Fri May 19 02:57:32 1995 Received: from sch2.uia.ac.be by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA37052; Fri, 19 May 1995 02:57:29 -0400 Received: by sch2.uia.ac.be (8.6.10/Ultrix3.0-C) id IAA06952; Fri, 19 May 1995 08:57:49 +0200 Date: Fri, 19 May 1995 08:57:45 +0200 (MET DST) From: Gerd Thys X-Sender: thys@sch2.uia.ac.be To: McVey Iain Subject: Re: CCL:redox potentials from HOMO/LUMO In-Reply-To: <9505181757.AA82660@Phoenix.kent.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: RO Dear Iain, I think I have some interesting references for you... H.S. Rzepa, G.A. Suner, J.Chem.Soc.Chem.Commun. (1993), 1743-1744 R.O. Loutfy, I.W.J. Still, M. Thompson, T.S. Leong, Can.J.Chem. 57 (1979), 638-644 S. Sen, N. Celebi, L. Turker, A.M. Onal, Bull.Soc.Chim.Belg. 102 (1993), 583-587 The first one is mainly dealing with calculation of Redox-potentials, using semi-empirical methods (MNDO, AM1, PM3) and a solvatation model (COSMO) The second reference is about comparison of measured IP en Eox... The article by Sen et al compares calculated IP (by means of Huckel-theory) with measured Eox. I'm working on this one myself, comparing PM3-calculated IP with measured oxidation potentials... I don't think using CI is really necessary, especially if your main goal is to look at a trend in the relation IP-Eox. I think it's more important to have a good solvatation model if you want to calculate this relationship. If you want some more information on how we do it, feel free to contact me. Best regards, Gerd ---------------------------------------------------------------------------- Gerd Thys Ph.D. Student Structural Chemistry Group University of Antwerp (UIA) Universiteitsplein 1 E-mail: thys@uia.ua.ac.be B-2610 Wilrijk URL: http://www.uia.ac.be/u/thys/index.html BELGIUM ---------------------------------------------------------------------------- ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Fri May 19 04:27:31 1995 Received: from emma.ruc.dk by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA43347; Fri, 19 May 1995 04:27:08 -0400 Received: from mmf.ruc.dk by emma (4.1/JBA-1.18) id AA24643; Fri, 19 May 95 10:30:22 +0200 Received: from MMF/MAILQUEUE by mmf.ruc.dk (Mercury 1.20); 19 May 95 10:27:02 +0100 Received: from MAILQUEUE by MMF (Mercury 1.20); 19 May 95 10:26:54 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: imcvey@Phoenix.kent.edu (McVey Iain) Date: Fri, 19 May 1995 10:26:48 +0100 Subject: Re: redox potentials via HOMO/LUMO? Cc: hyperchem@hyper.com Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Message-Id: <27CE8F32C03@mmf.ruc.dk> Status: RO Dear McVey Iain! the correlations you attempt to establish have certainly been investigated for many years. For example, it is well known that polarographic half-wave reduction potentials for aromatic hydrocarbons correlate well with Huckel LUMO-energies (Streitwieser, "Molecular Orbital Theory for Organic Chemists", Wiley, 1961). It has little sense to include CI in a calculation MO energies. For an ordinary closed-shell molecule, consideration of interaction with singly excited configurations does not affect the SCF ground state (Brillouin's Theorem). If you include doubly or multiply excited configurations, you introduce electronic correlation effects and the ground state is stabilized, but the orbital concept "breaks down". Yours Sincerely, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757711 Roskilde University (RUC) Fax: +45 46757721 POB 260, DK-4000 Roskilde, Denmark Internet: JSL@mmf.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Fri May 19 09:04:06 1995 Received: from owl.INS.CWRU.Edu by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA72366; Fri, 19 May 1995 09:04:04 -0400 Received: (jeg10@localhost) by owl.INS.CWRU.Edu (8.6.10+cwru/CWRU-2.1-bsdi) id JAA10681; Fri, 19 May 1995 09:06:18 -0400 (from jeg10) Message-Id: <199505191306.JAA10681@owl.INS.CWRU.Edu> Date: Fri, 19 May 1995 09:06:18 -0400 From: jeg10@po.CWRU.Edu (Jennifer E. Grant) To: imcvey@Phoenix.kent.edu Subject: Re: redox potentials via HOMO/LUMO? Reply-To: jeg10@po.CWRU.Edu (Jennifer E. Grant) Status: RO Have you tried searching Bigmed via Entrez? Your idea sounds really terrific and I would be very interested to see your paper when it gets published. Jennifer Grad student (Enzyme kinetics) -- "Wer denkt, schafft" Jennifer E. Grant Department of Biochemistry Case Western Reserve University ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Fri May 19 12:42:24 1995 Received: from alm.admin.usfca.edu by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA13406; Fri, 19 May 1995 12:42:23 -0400 Message-Id: <9505191642.AA13406@Phoenix.kent.edu> Received: from CURTISJ.usfca.edu ([138.202.6.19]) by fin.admin.usfca.edu with SMTP; Fri, 19 May 1995 9:44:40 -0700 (PDT) Date: Thu May 18 08:31:47 1995 From: curtisj@usfca.edu To: imcvey@Phoenix.kent.edu Subject: Re: redox potentials via HOMO/LUMO? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Status: RO Hi Iian, Sounds like an interesting effort. I haven't really tried this yet, but I've been gearing up for it in the context of some transition metal complexes I care about. In these cases the solvent-solute interaction is very important to the potentials, so I've been trying to get that figured out first. My feeling is that for at least some organic series, you will be able to assume small or constant solvent contribution to the observed potentials. This should allow you to to at least get at *relative* potentials (you will need at least one experimental point to reference your calculated potentials to). Keep in mind that a redox potential is a measurement of the the free energy change between reactants and products resulting from an electron transfer reaction. Thus to get at it from quantum mechanical (and hence heat of formation) data, you are assuming a constant entropic term throughout your series. You may be able to get some decent correlations from simple HOMO/LUMO data, but I suspect that a more rigorous route will be to calculate heats of formation for both the oxidized and reduced forms of your couples and looking at the difference. I would expect this quatity to be most directly related to the redox potential (or at least that's my plan of attack at the moment for the calcs I haven't started yet!). This will mean doing calcs using the UHF option so that the program can geometry optimize the structure of the half of the couple with an unpaired electron properly. You would then do a single point calcula tion within the RHF approximation at the optimized geometry in order to get the best value for the heat of formation of the paramagnetic species. If you're not familiar with all this UHF/RHF stuff, the Hyperchem manuals touch on it and any decent textbook on quantum theory will explain it in detail. Good luck! As you can see, I'm interested in this topic and I would very much appreciate hearing about how it goes for you. If you end up with any interest- ing correlations and/or results you wouldn't mind sharing, I'd love to see them. Best wishes, -- Jeff Curtis at Univ. of San Francisco USF Chem Dept. 2130 Fulton St. SF, CA 94117 v)415-666-6391 ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Fri May 19 12:03:53 1995 Received: from scorpio.kent.edu by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA47553; Fri, 19 May 1995 12:03:53 -0400 Received: from [204.50.3.209] by scorpio.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA15466; Fri, 19 May 1995 12:36:36 -0400 Received: from sprintf.merit.edu (sprint.com [198.70.61.62]) by www.hyper.com (8.6.9/8.6.9) with SMTP id LAA09883 for ; Fri, 19 May 1995 11:25:35 -0400 X400-Received: by mta merit in /PRMD=internet/ADMD=telemail/C=us/; Relayed; Fri, 19 May 1995 11:25:11 -0400 X400-Received: by /ADMD=TELEMAIL/C=US/; Relayed; Fri, 19 May 1995 11:17:32 -0400 X400-Received: by /PRMD=SMXFL2/ADMD=TELEMAIL/C=US/; Relayed; Fri, 19 May 1995 11:22:52 -0400 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Fri, 19 May 1995 11:22:00 -0400 Date: Fri, 19 May 1995 11:22:00 -0400 X400-Originator: Matthew.Harbowy@tjlus.sprint.com X400-Recipients: non-disclosure:; X400-Mts-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Fri May 19 11:22:46 199503] X400-Content-Type: P2-1984 (2) Content-Identifier: redox potentials From: Matthew.Harbowy@tjlus.sprint.com Message-Id: <"Fri.May.19.11:22:46.199503*/G=Matthew/S=Harbowy/OU=2812NJLP/O=TMUS.TJL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: hyperchem@hyper.com Subject: redox potentials from MO work Status: RO Part of my own interest in computation of redox potentials using Hyperchem is in determination of antioxidant activity. For a class of similar antioxidants, I tend to get good correlation between antioxidant activity and heat of reaction for one-electron oxidantion of antioxidant, but the correlation breaks down when comparing different classes of antioxidant. I consider this to be a limitation of a gas-phase model, where the change in 'molecular environment' for similar antioxidants should be about the same and thus cancel, but for widely different antioxidants, the effect of solution stabilization, polarization, etc., is different and produces a different effect. I have attempted to correlate excitation energies with antioxidant activity to no avail. I would imagine that the environment to which the electron is being transferred might affect the redox potential, since redox is always measured experimentally in reference to a particular 'electrode' and ionization is measured computationally with the electron going off into 'nothingness'. matt harbowy who can't speak authoritatively on redox to save his soul, nor is elucidating the views of thomas j. lipton, inc. ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Tue May 23 10:56:44 1995 Received: from rzusuntk.unizh.ch by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA53956; Tue, 23 May 1995 10:56:41 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA20782; Tue, 23 May 95 16:58:34 +0200 X-Nupop-Charset: Swiss Date: Tue, 23 May 1995 16:58:27 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <61107.toukie@zui.unizh.ch> To: imcvey@Phoenix.kent.edu Subject: Redox values from HOMO/LUMO Status: RO Dear Mr. McVey; Re your recent CCL posting, please be advised that Martin et al. calcu- lated electrode potentials for naphthoquinones using extented Hueckel theory; see Martin, Y. C., Bustard, T. M., & Lin, K. K., J. Med. Chem. 16: 1089 (1973). Regards, S. Shapiro ZH toukie@zui.unizh.ch ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; From root Thu May 25 15:37:52 1995 Received: from nuhub.dac.neu.edu by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA14227; Thu, 25 May 1995 15:37:51 -0400 Received: from neu.edu by neu.edu (PMDF V4.3-7 #7628) id <01HQXB366A1S8ZG2ZF@neu.edu>; Thu, 25 May 1995 15:40:11 EST Date: Thu, 25 May 1995 15:40:11 -0500 (EST) From: MARYJO@neu.edu Subject: Re: CCL:redox potentials from HOMO/LUMO To: imcvey@Phoenix.kent.edu Message-Id: <01HQXB367VWY8ZG2ZF@neu.edu> X-Envelope-To: imcvey@Phoenix.kent.edu X-Vms-To: IN%"imcvey@Phoenix.kent.edu" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Status: RO Hello Iain. As a matter of fact, we just wrote a paper that involves this. There are references in our preprint of a few who have done just this previously. Previously, Kita has correlated electrochemical oxidation potentials of a series of tetra-arly oops, let me try again: tetra-aryl lithium borate salts. The ox pots correlate well with the HOMO energies calculated by MNDO. Our paper does a series of anions, correlating the electrochemical ox pot with the IP of the HOMO, using DFT (very ab initio, in my opinion) and a Transition Operator method. Correlation is pretty good (corr coeff = 0.91) This work is done jointly with a company, and it is not yet submitted, although I expect that it will be submitted very soon, perhaps within days. The title of our paper is "The Intrinsic Anodic Stability of Several Anions Comprising Solvent- Free Ionic Liquids" [STUFF DELETED TO PROTECT THE INNOCENT, IM] I believe that he plans to submit to the Electrochem Soc journal I hope that this helps, Mary Jo Ondrechen Professor of Chemistry Northeastern University Boston, MA 02115 USA ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; That's all folks. THanks again to those of you who replied, I hope to have results ready for the ACS in Chicago so if you are interested in seeing the results contact me around the end of August and I'll send you what I've gotten by then Iain. From netsci@awod.com Mon Jun 5 14:47:15 1995 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.6.10/930601.1506) id OAA13104; Mon, 5 Jun 1995 14:34:38 -0400 Received: from ppp201.awod.com by sumter.awod.com (5.64/2.3) with SMTP id AA04804; Mon, 5 Jun 95 14:38:34 EDT X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 5 Jun 1995 14:47:29 +0000 To: chemistry@ccl.net From: netsci@awod.com (Network Science) Subject: Web Listings for Academic Software Cc: netsci@awod.com A new electronic publication, Network Science (NetSci), will be available on the WWW beginning July 1. In addition to feature articles, meeting announcements, literature reviews and personnel changes, we plan to include a resource guide. If you are an academic research group with software of interest to the computational community, please contact us with details of your package. There is no charge for the listing or for access to the journal. The initial issues will focus on combinatorial chemistry, structure-based drug design, 3D databases, bioinformatics and mass screening. If you have any questions, please contact netsci@awod.com. <=================================================================> Allen B. Richon, Ph.D. Molecular Solutions, Inc. 412 Carolina Blvd. Isle of Palms, SC 29451 803-886-8775, 803-886-5942(FAX) netsci@awod.com From info@molecules.com Mon Jun 5 15:02:12 1995 Received: from nic.cerf.net for info@molecules.com by www.ccl.net (8.6.10/930601.1506) id OAA13514; Mon, 5 Jun 1995 14:55:24 -0400 From: Received: from tonyt.nic.cerf.net (molecules.com [134.24.2.162]) by nic.cerf.net (8.6.10/8.6.9) with SMTP id LAA14697 for ; Mon, 5 Jun 1995 11:55:14 -0700 Date: Thu, 1 Jun 95 17:10:35 PDT Subject: Molecules-3D, New Release To: chemistry@ccl.net X-Mailer: Chameleon - TCP/IP for Windows by NetManage, Inc. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII New Software Release Announcement Molecules-3D (TM), Version 2.1 3D Molecular Model Builder for Apple Macintosh and Microsoft Windows A simple-to-use, very inexpensive, package that enables you to: (A) build, optimize, edit and export 3D molecular models, as well as, (B) construct 2D Lewis diagrams and convert them to 3D models. For more information, please contact us at: Molecular Arts Corporation Hanover Corporate Centre, 1532 East Katella Avenue, Suite 1000 Anaheim, California 92805-6627 USA Voice: (714) 634-8100 FAX: (714) 634-1999 Internet: info@molecules.com CompuServe: 71644,3626 FTP: ftp.cerf.net /pub/vendor/molecules From carlos@hugin.ucsf.EDU Mon Jun 5 18:02:17 1995 Received: from hugin.ucsf.EDU for carlos@hugin.ucsf.EDU by www.ccl.net (8.6.10/930601.1506) id RAA17390; Mon, 5 Jun 1995 17:48:51 -0400 Received: by hugin.ucsf.EDU (931110.SGI/GSC4.24) id AA03541; Mon, 5 Jun 95 14:48:50 -0700 Date: Mon, 5 Jun 95 14:48:50 -0700 From: carlos@hugin.ucsf.EDU (Carlos Simmerling) Message-Id: <9506052148.AA03541@hugin.ucsf.EDU> To: CHEMISTRY@ccl.net Subject: MOIL-View users: please register by e-mail In the past week or so since I announced the availability of the new MOIL-View version, several bugs have been reported and fixed. If you are currently using the program, please send me your e-mail address so I can place you on the mailing list to receive fixes and other MOIL-View information. Thanks! Carlos From rsjuds@california.sandia.gov Mon Jun 5 20:02:16 1995 Received: from california.sandia.gov for rsjuds@california.sandia.gov by www.ccl.net (8.6.10/930601.1506) id TAA19711; Mon, 5 Jun 1995 19:59:40 -0400 Received: (from rsjuds@localhost) by california.sandia.gov (8.6.11/1.15) id QAA29317 for chemistry@ccl.net; Mon, 5 Jun 1995 16:59:40 -0700 From: rsjuds@california.sandia.gov (judson richard s) Message-Id: <199506052359.QAA29317@california.sandia.gov> Subject: journals and email addresses To: chemistry@ccl.net Date: Mon, 5 Jun 1995 16:59:39 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1027 I'm probably just whining, but ... I just got page proofs for a paper to be published in J.Comp.Chem. where my email address was removed from my address, because that's not part of the official JCC style. What is the fraction of time that you correspond with someone by US mail vs. email? If your answer is the same as mine, it would make sense for JCC and most other journals today to require that authors' email addreses be included rather than be excluded. This would at least solve the ongoing problem that this list has with folks wasting bandwidth looking for email addresses. But speaking of wasting bandwidth, respond to me directly and I'll summarize if there's anything to say. Bye! ----------------------------------------------- | Richard Judson | | Center for Computational Engineering, MS 9214 | | Sandia National Laboratories | | Livermore, CA 94551-0969 | | (510)294-1438 | | (510)294-2234 (FAX) | | email: rsjuds@ca.sandia.gov | | | -----------------------------------------------