From chemistry-request@ccl.net Mon Aug 18 04:00:43 2003 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7I80g98026207 for ; Mon, 18 Aug 2003 04:00:43 -0400 Received: from ds10.itodys.jussieu.fr (ds10.itodys.jussieu.fr [134.157.24.13]) by shiva.jussieu.fr (8.12.9/jtpda-5.4) with ESMTP id h7I813Mo099332 for ; Mon, 18 Aug 2003 10:01:03 +0200 (CEST) Received: by ds10.itodys.jussieu.fr (8.12.1/1.1.2.11/09Jul02-1200PM) id h7I813Kw190499; Mon, 18 Aug 2003 10:01:03 +0200 (MEST) Date: Mon, 18 Aug 2003 10:01:03 +0200 (MEST) From: Michel Petitjean Message-Id: <200308180801.h7I813Kw190499|at|ds10.itodys.jussieu.fr> To: chemistry|at|ccl.net Subject: CCL:Re: program for superimposing molecules X-Antivirus: scanned by sophie at shiva.jussieu.fr To: Subject: CCL:Re: program for superimposing molecules Sorry for replying lately (my holidays finished yesterday). The freeware ARMS runs on linux rather than windows, but it does more than superimposing conformers and computing RMSD: it outputs the common 3D motif. When the common 3D motif contains all atoms of the conformer(s), it means that the two conformers do not differ significantly. So, you do not need any arbitrary RMSD threshold. The freeware CSR do the same task, but works also for any pair of molecules (different number of atoms). Download documentation (with references) and binaries from: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ARMS http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#CSR Michel Petitjean, Email: petitjean|at|itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean|at|ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html "Dr. Daniel Glossman-Mitnik" wrote: >Dear netters: > >I am looking for a Windows program for superimposing >molecules. What I want to do is to make a comparison >of two optimized Gaussian structures (small molecules=20 >about 20-30 atoms) and get the RMS deviation. > >Any suggestion will be appreciated. > >Regards > > Dr. Daniel Glossman-Mitnik >>Dear netters: >> >>I have received quite a lot of answers to my query about=20 >>Windows programs to superimpose molecules and calculate >>the RMSD. Below is the summary of answers I've received. >>Thanks a lot to everybody!!!! I have not tried yet all the=20 >>suggestions, but I found that QMol on the free side, and >>Hyperchem and CaChe on the non-free side can do the >>job quite easily. >> >>Before I present the summary, I was to ask the (neccessary) >>follow-up question: In your experience, when a comparison >>of an experimental molecular structure (i.e. X-rays) and its=20 >>calculated (Gaussian) counterpart is done, which will be the >>treshold RMSD value which can be considered acceptable ? >> >>Thanks in advance >> >> Dr. Daniel Glossman-Mitnik From chemistry-request@ccl.net Mon Aug 18 04:16:53 2003 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7I8Gq98027239 for ; Mon, 18 Aug 2003 04:16:53 -0400 Received: from ds10.itodys.jussieu.fr (ds10.itodys.jussieu.fr [134.157.24.13]) by shiva.jussieu.fr (8.12.9/jtpda-5.4) with ESMTP id h7I8HDMo008751 for ; Mon, 18 Aug 2003 10:17:13 +0200 (CEST) Received: by ds10.itodys.jussieu.fr (8.12.1/1.1.2.11/09Jul02-1200PM) id h7I8HDOJ190798; Mon, 18 Aug 2003 10:17:13 +0200 (MEST) Date: Mon, 18 Aug 2003 10:17:13 +0200 (MEST) From: Michel Petitjean Message-Id: <200308180817.h7I8HDOJ190798{at}ds10.itodys.jussieu.fr> To: chemistry{at}ccl.net Subject: CCL:Re: caged molecules X-Antivirus: scanned by sophie at shiva.jussieu.fr Subject: CCL:Re: caged molecules The chiralanes are highly bridged chiral molecules with non planar graphs wihich actually have no IUPAC name. The simplest is C27H28. Contact the webmaster of http://www.mazepath.com/uncleal/eotvos.htm at organiker{at}lycos.com, and ask him the hin files. Michel Petitjean, Email: petitjean{at}itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean{at}ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html From: "Agrafiotis, Dimitris" >Dear All, > >I am looking for an extensive list of caged molecules to test a new >depiction algorithm. >Actually, I am interested in other 'problematic' systems as well, such as >complex bridged >molecules, dendrites, etc. Basically, anything that would be challenging to >sketch given >only its connection table. Your help would be greatly appreciated. From chemistry-request@ccl.net Mon Aug 18 12:30:44 2003 Received: from bute.st-andrews.ac.uk (bute.st-and.ac.uk [138.251.12.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7IGUh98024986 for >ccl.net>; Mon, 18 Aug 2003 12:30:44 -0400 Received: from Babydesign.st-andrews.ac.uk (bmspc-glt2-18 [138.251.94.166]) by bute.st-andrews.ac.uk (8.9.1a/8.9.1) with ESMTP id RAA03557 for >ccl.net>; Mon, 18 Aug 2003 17:28:27 +0100 (BST) Message-Id: <5.2.0.9.0.20030818172812.02b84ea8<>bute.st-andrews.ac.uk> X-Sender: im17<>bute.st-andrews.ac.uk X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Date: Mon, 18 Aug 2003 17:31:04 +0100 To: chemistry<>ccl.net From: "Ibrahim M.Moustafa" >st-andrews.ac.uk> Subject: Fwd: RE: Arabinose structure Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====================_28809525==_" --=====================_28809525==_ Content-Type: text/plain; charset="us-ascii"; format=flowed Dear CCL users, I received this clear answer from Dr. Philip to my question about the D- and L-Arabinose. Dr. Philip sent me an attached file with the clear answer. I thought It is worthy to pose his answer to the netters. Many thanks to Dr.Philip. Regards, Ibrahim >From: "Phil Hultin" >cc.UManitoba.CA> >To: "Ibrahim M.Moustafa" >st-andrews.ac.uk> >Subject: RE: Arabinose structure >Date: Mon, 18 Aug 2003 09:53:33 -0500 >X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) >Importance: Normal >X-DCC-UofM-Metrics: electra 1033; IP=ok Body=1 Fuz1=1 Fuz2=1 >X-StAndrewsMailScanner: No virus detected > >The representation of enantiomeric pyranoses has one thing that confuses a >lot of people. The enantiomer of 4C1-D-arabinose is NOT 4C1-L-arabinose, it >is 1C4-L-arabinose. The mirror imaging affects the conformation as well as >the configuration. You actually cannot refer to the conformational terms >"4C1" or "1C4" without specifying whether you are in the D- or L-series, >although by convention it is assumed that you are always talking about the >D-series unless otherwise specified. This is why the confusion arises. > >Notice that you do NOT flip the axial/equatorial relationships in drawing >the enantiomer. This makes sense - since the enantiomers have identical >chemical and physical properties they must also have identical >conformational free energies. If you changed the conformational >orientations, this would not necessarily be the case, would it? > >See the attached GIF image for pictures. > >Dr. Philip G. Hultin >Associate Department Head and >Associate Professor of Chemistry >University of Manitoba >Winnipeg, MB, Canada R3T 2N2 >(vox) 204-474-9814 >(fax) 204-474-7608 >mailto:hultin<>cc.umanitoba.ca >http://www.umanitoba.ca/chemistry/ > >-----Original Message----- >From: Computational Chemistry List [mailto:chemistry-request<>ccl.net]On >Behalf Of Ibrahim M.Moustafa >Sent: August 12, 2003 11:01 AM >To: chemistry<>ccl.net >Subject: CCL:Arabinose structure > > >Dear CCL users, > > I have a small question about the stereochemistry representations of >the pyranoside structure of Arabinose. >How to draw the chair conformation of the D- and L-forms of Arabinose?. > > I'm a bit confused; if I want to draw the pyranoside chair >conformation (4C1) of the D-form from the Fischer projection in which the >OH at C2 lies to the left, C3(OH) to the right and C4(OH) to the right, I'd >draw this chair conformation with: > OH(ax) above the ring at C2, OH(ax) below the ring at C3, and OH(eq) >below the ring at C4. Now, If I want to draw the same conformation for the >L-form (the mirror image of D-form), do I need to alternate the OH groups > > from axial to equatorial and vice versa? or how to draw the chair >conformation for the L-form? > > I apologize for bothering you with this small question? I could not find >a straight answer for my question in the textbooks of carbohydrate >chemistry. > > Appreciated your help. > > regards, > Ibrahim > >Ibrahim M.Moustafa >Centre for Biomolecular Sciences >St-Andrews University >North Haugh, St-Andrews >Fife KY16 9ST >Scotland, U.K. > >Tel. +44 (0)1334 467257 >Fax +44 (0)1334 462595 >e-mail: im17<>st-andrews.ac.uk > > > >-= This is automatically added to each message by mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: >line >and send your message to: CHEMISTRY<>ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<>ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jkl<>ccl.net (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > Ibrahim M.Moustafa Centre for Biomolecular Sciences St-Andrews University North Haugh, St-Andrews Fife KY16 9ST Scotland, U.K. Tel. +44 (0)1334 467257 Fax +44 (0)1334 462595 e-mail: im17<>st-andrews.ac.uk --=====================_28809525==_ Content-Type: image/gif; name="arabinose.gif"; x-mac-type="47494666"; x-mac-creator="4A565752" Content-Disposition: attachment; filename="arabinose.gif" Content-Transfer-Encoding: base64 R0lGODlhyAGFAfcAAAAAAIAAAACAAICAAAAAgIAAgACAgMDAwMDcwKbK8EAgAGAgAIAgAKAgAMAg AOAgAABAACBAAEBAAGBAAIBAAKBAAMBAAOBAAABgACBgAEBgAGBgAIBgAKBgAMBgAOBgAACAACCA AECAAGCAAICAAKCAAMCAAOCAAACgACCgAECgAGCgAICgAKCgAMCgAOCgAADAACDAAEDAAGDAAIDA AKDAAMDAAODAAADgACDgAEDgAGDgAIDgAKDgAMDgAODgAAAAQCAAQEAAQGAAQIAAQKAAQMAAQOAA QAAgQCAgQEAgQGAgQIAgQKAgQMAgQOAgQABAQCBAQEBAQGBAQIBAQKBAQMBAQOBAQABgQCBgQEBg QGBgQIBgQKBgQMBgQOBgQACAQCCAQECAQGCAQICAQKCAQMCAQOCAQACgQCCgQECgQGCgQICgQKCg QMCgQOCgQADAQCDAQEDAQGDAQIDAQKDAQMDAQODAQADgQCDgQEDgQGDgQIDgQKDgQMDgQODgQAAA gCAAgEAAgGAAgIAAgKAAgMAAgOAAgAAggCAggEAggGAggIAggKAggMAggOAggABAgCBAgEBAgGBA gIBAgKBAgMBAgOBAgABggCBggEBggGBggIBggKBggMBggOBggACAgCCAgECAgGCAgICAgKCAgMCA gOCAgACggCCggECggGCggICggKCggMCggOCggADAgCDAgEDAgGDAgIDAgKDAgMDAgODAgADggCDg gEDggGDggIDggKDggMDggODggAAAwCAAwEAAwGAAwIAAwKAAwMAAwOAAwAAgwCAgwEAgwGAgwIAg wKAgwMAgwOAgwABAwCBAwEBAwGBAwIBAwKBAwMBAwOBAwABgwCBgwEBgwGBgwIBgwKBgwMBgwOBg wACAwCCAwECAwGCAwICAwKCAwMCAwOCAwACgwCCgwECgwGCgwICgwKCgwMCgwOCgwADAwCDAwEDA wGDAwIDAwKDAwP/78KCgpICAgP8AAAD/AP//AAAA//8A/wD//////yH5BAEAAP8ALAAAAADIAYUB AAj/AP8JHEiwoMGDCBMqXMiwocOHECNKnEixosWLGDNq3Mixo8ePIEOKHEmypMmTKFOqXEkRgEsA A2ESlCnwJU2WOHPq3Mmzp8+eN2Xe/Ecz6M+jSJMqXco059CYBYUafNq0qtWrWLMmpUo0as2pWsOK HUu2bEauNl9+9Wq2rdu3cLOiZfuUa9y7ePPqBTl35lq/ewMLHkz4odGugBH/Lcy4sWO9NqEmJqr2 seXLmDNr3sy5M0u7nkOLHv2ZtOnTqEuCTs26teuFq1/Lns06Nu3buDvbzs27d+PdvoMLxwt8uPHj Y4sjX26Ybc3KzDUqj04d4dCik6u3pB5Ze8Tri8PT/wYfE/p3ieRHH/bukHzd3unXQ5yePvR79g3T uhQ/XbR7sOcFKJl/AOIHG10F4vafc80JKB5n9xmo0ILZjacff+ihd2Fy+nXo4YdSMSjhQfFVOB6C dIGooorh9bfTfiFFOCKJDHYHH4omHuigYli56KCPMx5X4oDzZZjjUkB+Z16QEyXpWX027pifiEzB iJOVTLaXZYOEObmRl9rtFiV+YFZVpnRbTsmQfOydqRSWPsGZJpUJPsidYG56lCdxe67pJ5137tVn R4O21SFKscnoXaFOMZqfedfJqZmVMC7JV0L7KRpmXo6q+ReFm0UalKRfRgWdptV1mpKqOgI2ZGaS xv9K6kVCkcrmonHNuiqAULKKlF2WlqerlNYFu+lbvv7p6oZHNgkpoCcNO+xz/VWWrILIHnVffURa tB63FfWK5bSUAWfsTEvSN+K1erLbqmTgPgetdbzOW2Ritz6qXLrn8qilge6W+ia+82Inn6Yhdhsu jgqvSS6Jmf5772vxTujsuPaeFbC+bIIW8VcRZwpTwvAySyvDdsL2ML0ST9xaxZga+WnGGI0J18dE vgovzRxbW2d7K58s88s8N2wxyo7Wele/nu7crMuIoaqvatu5BjPLXDptNEdFBW1StV5jrdjVUJOc ssphDw01aoeWu+LbPqeYFkmjbkzjfGlj+uzTWY//zfeEea/d92lk//zuWoXXbGrgeuJtt9A5M+0w 400TS1rif1dodtJTSf410JQz5rm3pNdW9NliY5d56YuHrvjkj/c4etW0s326v6B3TLferrNebO+/ za5h3rHjWZbHNkcLOPDBM+9224IbV3ztEAvP9e/ON+8k3MmLvdz0TcKevbLoWu+f+cJyP3flQh7f c7Kijv9Y99ibnP6Hh7dPlpj2i1S3/POj3/0E2DoPxYw54FMb2tAXvucl0CzdA1G4JGg44TzQf/1r VwZ5sz5qbXCCBlzdbC6IQfWZ8G0IROFI8Ic7C+5vbwo7oQxZ+D0aIupQJIRgcghmohn6kIEU66BO /z7IQbFsC1BAnJOpqgRAzOTwaK4qmBLR1JSRNfE3RuQVEZ94oiqazYm3AxvGRCilzUFxir6r4pPC ODTVbe11UWwWF0fYozWScV/1IuOPuuUxNMLRTAQcDObeeLc4ErJmMDzbHGWzyAqKbkM/ZOG2iAgU P0JOLpNi49rMqEZLLiwsjYyRJgfHySp58pNaEaLoRpk1N6KOJ6Ekmvvmx0rDJLKF2jol9V44xkMW JpaN06UCszigQRoPjMK0HCaRpptkMtJQefRll5xJTYEtS5XItEyUjJklG3FzJUfUI2Qu863bBekw 31RJOKUpSG1G85Vpek861clDdh7TMeuE55bkaf/Oz9wSmKKkpdwCGU+wQK+aLVslM5PJT3E6E6Bn eScu0dhQeyIUohEtZj/XZUh9ItSj5dMdE3sJ0m6eaqMMbSMfP8pS+5SxRS2Naahe6i+MyvSmiIQb hhxoU5z6lGoL/alQXRrUoRp1php16FGXmqt/MvWpUI2qVKdK1apa9apYzapWt8rVrnr1q2ANq1jH SlaS2OMAZU1rU+5BCrW6FSn3+Edbt+LItxITpXu5BwLsQQp7pC93burp5QqZSoJGbzT2SGxfF2Ob fKESYIYd3CxLmr/UzLVaSPQZpTRbKaicirNulEqlQBvSv3rQKo7d5WRT1h0rnrYrJ4XtuEjrN5D/ 1aqzn53taK9oUZgeaFauBVl5POsXSs2MMvQyLo9GlqA5wqy1yHWbbVVnxf+ZNrIZ9WVwDUpdeSGu uAYr5lyMi84aAXVHiZoobIubs+W6V7isfa9RZORcmm3XK8pV2neJOxlWJY65yY1jefn73dQCGL77 be/uEILW17rHWpGpS4TZy1j3ltOVz5PvNQdoJvtO9MBRq7CFzfu5a3ZNLfEDcYgGjOAQd2zCBB7b bpMo2X8cYBMHbNh8zbvjCvd4Zq78cYhXql664gvCKC6ghpeMuBnzlsjNfW+LV9xRFU+5vyOOYZEv NaC5ErYvLc4ygoVsZQX7uMoMq2+OyEzh/bK4/6Zb5nJ8Y8zmISd4vUk1M56vjF+lDu8mXu5cv+Ym YRRDV8StHdOLkyzeGZe2w1urM59JRuk+9xaE0oLx/TJ85xPflqQ11XTUcuvpnQR6mYS1DwEJreQO VtrBpCZqXfVy4wP4NZXes+v+Uq3rXvv618AOtrCHTexiG/vYyE62spfN7GY7+9nQjra0p03talv7 2tjOtra3ze1ue/vb4A63uMdN7nKb+9zoTre6183udrv73fCOt7znTe962/ve+M63vvfN7377+98A D7jAB07wghv84AhPuMIXzvCGO/zhEI+4xCdO8Ypb/OIYz7jGN87xjjPcmzWiscdleefaUnbkFP/z 3hcFi/KBpXrlLUcOWiA565h3sU4wt/lwwFzyOOs85Vo77sl/zrbYRu7JRE86t1mudGg2XYMYZnp2 n07Fkkv9j1S/ZJivrvWsP3brzfQ61mWLTXKKfewg9nk7z57GPQ+dOLwUabzfrPZ74jrPb9f2ZpV7 aU7dNeh1/zbXy6bM5ck9mB0NPKFETtXB9w2Pe/TtRyZZ9hLnvaqOTyjkSSl5xAPeXVKTEMj9rCTG /z3wm/98QBMP+pofy+rKmxQlXa85D5o+dVDeFV6DU9HLH1ahJYskzYs6eafyTvjrC32bDLr73/+y luSDPZIKpXxc4Xf2tMLuOO+o0s7ncsG+903/7xVfeIFaVIyHl7PzuXb7Ilq67zXG1q7xNsTMw3I1 dO+T9lPT0+JMz/5OQS3Hl3s5lXa8t1qVFYDS0zr+NCoyh4DFshUAqHu/oxrBMoFXAoG0l4Hit37D Azjfo4GkZ3ny1xyJci6Sg3Tmd3roskDZ0SkqCHf3kjwHMzsxiEXzV3PlNILxZztlxHeA9yjR0X+8 9jOldF5W00AQgzsu0n4EkoPelT9HaIFAV35M2BIYOESrZS5aVHkrxH6gBlBNGH3k54RPuEMglU/k N3W+E3WgpFpUQh83uIJv6DVqGDBwknrSV0dwSGKlh1RHN4bodSWCKHThxzpltlOsx4bWNXY9//ho fwiIhohZg+hPmPaC9ec3IeNaOXdQXxdkXeeB2TeHRhaE6lKJhMgpOCNieLeHaZRzStiHX0KKpdhz p0h4mdhUSXKHjKiIwySKIPQkw2diyJdoXnhDehgnrrOD8BdSceNQ21NCWfh4vphQlVM8wvNA7bdN zQdnVxiLpUd9tOhypviLZ7SGxceFP2GGsVeO5mh42BeOsjaJ4HiN6+g5/8eO7UiP9QiPK6Ix40iO jMVAt3iIYEiGDShY4uKA7FM/J+Qt+mga9idAj7N/TZWAzuiJA6R9Ful+qghcjRKRqFaEG5mNNlQ/ ohcYEUSIIllYJHmSf/ZBHemRkGEz7BKPOP/4ghoJkAd1jAgkSIqmTjMJlI02lOFIQSnZJaP3NT4J IdVllKMYQkmplM9IN00pjAHpkOekPQaYjlDpRy1JOPhUjD70VFkJKwFEliYEVdOIJNqkltwTVW0p kDU0l+7EJHYJTo3HfyFHPGqTl1b4U4CJiql1jvYollM1mLhYfSR5joppjUz1mJpXjQ15OJKJkEt1 meLTWQMFl7Z3lqaUmHyZeIpXkOg4TaLpg+4IjAR4hnI5mnhHibgokXupmgPpl6g4WGzXjCS3m5r5 hYlpdAapHqmSmq6oPz83fr+pfjannEPIHcYXU/KEkzf3gK24nCyYdtjpeQtIfB/lnD8Zgt7/+Z2L GJ7WSYygyUHCeZqwiZyqR3TbeT3jiXLoh4loeZ1JV5BuKHthmJ80NU+7KSj/2Y0BejNx+Y07WaBJ OJ8KajoM2qDtuZ8QaiH9OaEWeqEYmqEauqEc2qEe+qEg+nQNFqK0cWMkihunBkuN2W9UEZ8FcWqG lScu6nQ8qIWEQhuBVpi8uaKvJ59Lw52sUWt+JZsDKFsOVi47Aym0FVrRBV2xdl1h6aNSejOwY1tH GlvV9WhZWlvb5aR714hf+Yi5ZjG2El1Dll/gRWBdk1zh9Z7DCZyG51mfNl1A9qVaGqUbaKQ0gqZm WmnkVTIx86duyp6saU9dOWmI1mYudiRW/5Z/NYqEf1KmgtqnTMaK++gnwLJkb1ZmB9ZHdQYll0oQ Z3WkkMhqzqipaFZei7aKiYhkeMqGOpKpP/apfnip3iRqGTZgm6phGJarinpinxmqA8FWY4plB4Oq QcepUiZmbjd+fHinVemravqrwhKsFIh7x6qrqRpFEtqsyxpmiAIYcZWiqCNp3mpn6Nqqtdqotaej 6/gur3ZloHgrhyqsxnqvTrOrzOiN8tquj5o7AqFXfHVrBdSiuEpoo/ctrpp+ptpkdvpaV4F/aEZn Jneu1LoqZdewtsdp6QqliVRorAqxt3qWiTWwI/mvH3mBh7ZpyadgI1tqdpSneEGuoUmg7P/Woiea szq7szzbsz77s0AbtEI7tERbtEZ7tEibtEq7tEzbtE77tFAbtVJLdbETWJP3rpW5SbKoorYJTuu5 jzOKkVZbdRh5teEHJNrYW2VCd2BbnTZrkGISrmfbdi+itmQrXErqaEYaZPySZE/KgEbHiU3KWXcT YXlIanPKXaQqXQ0Lck+6paKlW+CRt0/ZqcEHs1uakUhqWoCLsIgmMoxWYIkrXQxIpwW7uRC7saSb ubzWpZ3nuvwYORTrHN0VhUB4XzjSq/0aQ/O6pxM7qcMFX3y6hJ0mZW0qr726psVbe1EoZok4au2V qYCqiMPLrxamuxjiqDFmsdZrrkKXMMf/ur25azTsqmXR67vJemY8lqi4x6zrBWBsRq8ua5/1pL56 Fq9uR2Lyy76ve7Gta7xOpp3LpUrZik1MWrHZqqXfe6rzZcCa62nKmr6o22MKS1/BOrl4diEazLzy ZcB8B6qgmqzJJye7Srvoua7f6q9apijPG2Xia8IJFr7gakgHvLs5hqAXW8Lpi7/9+43EBb9GyMFs yzLdKsDz+0YhvL+V6sJ81r7yK2Q9fL8pfMCgeL4HVMOz2sLLCsSzq8PFy8Pda795Fr9CPLGFC2U4 06r4yy1ezI+H572CBsGcu7K8KyuceoFJVcXXdTQ1zGmMRoOlK8dICrPXe7uj9rebNscf/1yqVWmw vWSTlCtoh1ytg9wirlo9egyJMmbHsPaqN5ItyBa2v+LJ4Gdsojy1qJzKzCaxv/KOSmvBXEtZcbuj DQrLdWu3TXPKZBVcK5u8J4W4rTbBkUy6gYy6LGvMNinMAWy4dkrK42bIfaxFs9tfx4uu39rA5mu7 lkqpOsxi2Dtw4ctc9frFHMysRwjC5dzGtBqbC6xw4fy+mOyn6ey/C4vO2dzBQdnF9Qu+tCxv7yzO LgzHCbzCZ6TF73zDEezGrWhwMqy7+hq8WDbNEm3OTNyx+Lq8TBbNAhc/9Xuq+NxCoXvIhEyDjVw9 AEzCL1s+AriUGq3KLv3SMB3TMj3TNP9d0zZ90zid0zq90zzd00Q7oj6dFSZ6tBV5oxJBs1YJqYFZ qEpdygroiCr3MO4qs0jYHykapjwK1a6cy3dn1GV7t0qtjrLcypcGoyjbzzdMt5H3rFNarG3t1JqI 0n77sBljjJE7wHQdzMNMEEIqy3SdpXYtp4wrudZ6pbGizI24sZkbQZc82ByNIAtr2GSnwHGcq4Qr srllup3MusC6uOJ1z8BbfSDcx+Msuxjt1lhzx9M6vSaHs62dpvyRvHOmzUqMvq9NZNWLzdrMfHEY vQM9ZpTqvHlM0DDsiwJtmfSsqAhtxqj9ctvKv7c9vmJsy0EoxbXN29HtjV78vDiLMFb//N35+9Dt 7KkFUtsNnMyM/Gkha62DFtGUxBWjinPPXalY3MvgDcuuRsLGmrFfarmfQsDQvcFmprGUvMkh7UDu i06NO9zBXNw+7L4baID76kgHDZn/QKzyvcNHPN40fN9Rdt2/jalt1tISbN7zfcbVaMFJXN4MDt6x a93l/FvJjdsVDcZRNq6FlNB71s0lzs4mDuIXrV7lm92gssZbLMbRBMVkjKirzaUUKyrbvNImFs8g u8eBKLImXcH8sx8Cu1iSjOV0Jpz1jch0jN+BLckKbsdyTNqWEq+N3dC4SsyDHK3EPLKsaN/f29+E KoIjUbJeHtRM3RFIDeiEXuiGfuiI/57oir7o7RbfjA5Xgy5UYq1aj0mkNrrVWW0QOC6UTY1PhqnW JCeHztyGEdHlBCvnXs2cmZTWobigpXnWqxd4fk6wU92Pby2gemtdjUtbp7XYmk3SeY3lehvIw8y6 dQqyoKvJ3getd53Y+TzZDIzMxuJloj7Hcz7snGhoYCpEXmpT0BxgO1y7EL1i1SzjamLI9NuxQChj 2ZzbIsJz1+vjObbuDGnRrN4qqg3crN3S/Oxj39xJSK7PAn/EUEym/yLDPey9mazQBAjvklbw7BzR p53p6S7PAb7Qdta7aH2tAq7YJ97Z2hp8KGnMifw/cs3eGqszEZLm6UK7SHbBR2aMLK2eeywvLQym cvPN4//9jBr/pm3r4Dpu0Mi67AzL3AYfxGhcxtXdmtg94I6pZ0ded1Qx1BlOzhd/XN7s4X83qzns vwKfftesvxLf9BYveUqszn8z5Aj87lBf4Vt2GDRbzWWv8xZN2sZ7smUu85g75Zp65nH8lPFsyXJN yKtLv/nCjamruthj5bc5uhGv0loOsAKB1H9LZmI+xinN+BW7c94W6b+my9HR148++vYWEAA7 --=====================_28809525==_-- From chemistry-request@ccl.net Sun Aug 17 21:16:24 2003 Received: from mhub-m3.tc.umn.edu (mhub-m3.tc.umn.edu [160.94.23.47]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7I1GN98017647 for >ccl.net>; Sun, 17 Aug 2003 21:16:24 -0400 Received: from [128.101.96.7] by mhub-m3.tc.umn.edu with ESMTP; Sun, 17 Aug 2003 20:16:45 -0500 Message-Id: <3F402901.2000407<>correo.uvigo.es> Date: Sun, 17 Aug 2003 20:16:49 -0500 From: Carlos Silva lopez >correo.uvigo.es> Reply-To: Carlos Silva Lopez >tc.umn.edu> User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.3.1) Gecko/20030425 X-Accept-Language: en-us, en MIME-Version: 1.0 To: "Agrafiotis, Dimitris" >3dp.com>, chemistry<>ccl.net Subject: Re: CCL:caged molecules References: <5FD66AAB0F19594292438D57B866437001931114<>mailsrv01.corp.3dp.com> In-Reply-To: <5FD66AAB0F19594292438D57B866437001931114<>mailsrv01.corp.3dp.com> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Hello, I do not know exactly what kind of system are you looking for (in terms of number of atoms) but you might want to take a glance to some inorganic books focused on boron. There are some series of caged complex of boron (closo-, nido-, and arachno- boranes) that could be useful. I also remember a post regarding molecules with funny structures related to architecture. I saved some mails from that topic and here they are (I hope they are not too many): +++++++++++++++++++++++++++++++++++++++++ I highly recommend you to browse the literarure authored by Leo Paquette, he is an organic chemist who has built some "structuraly fair" molecules. Look Figure 4 in his website: http://www.chemistry.ohio-state.edu/cgi/brochure?Faculty=Paquette More complicated simmetrical structures within his publications. Hope it helps _-_-_-_-_-_-_-_-_-_-_-_- Carlos Silva Lspez Dept. Qummica Organica Universidade de Vigo Phone:0034 986812226 -_-_-_-_-_-_-_-_-_-_-_-_ +++++++++++++++++++++++++++++++++++++++++ Hello, Don't forget pyramidane (the pyramids are the only architectural wonder of the ancient world still standing; may the molecule be as stable! THEOCHEM, 1998, _423_, 173 THEOCHEM, 2000, _507_, 165 E. Lewars +++++++++++++++++++++++++++++++++++++++++ Hello, the names "pagodane" and "housane" come into my mind. Regards, Anselm +++++++++++++++++++++++++++++++++++++++++ >From Doug Henry: Google search "nanotubes" and "mile high": (space elevator, mile-high skyscrapers) http://flightprojects.msfc.nasa.gov/pdf_files/usrp.pdf http://www.nature.com/nsu/021007/021007-13.html popularmechanics.com/science/space/ 2002/7/going_up/print.phtml www.discover.com/feb_01/feattech.html +++++++++++++++++++++++++++++++++++++++++ There should be sort of a review that was published recently on Chemistry - A European Journal. The author should be Vincenzo Balzani. luigi +++++++++++++++++++++++++++++++++++++++++ You might want to look at "supramolecular" chemistry, where molecules are used as "building blocks" to make more complicated structures. Typically these are held together by hydrogen bonds or similar interactions. There are also articles on molecular versions of the construction toys, "Tinkertoys" and "Meccano", perhaps others. (These are analogies used by the authors of the papers, but do are not meant to imply any connection to the companies that manufacture these toys or own the trademarks thereto). These are typically rigid molecules which react, forming covalently bonded structures. Hope this helps, --David Shobe S|d-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe<>sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. +++++++++++++++++++++++++++++++++++++++++ I don't know if this is entirely applicable but Jerry Atwood at University of Missouri - Columbia has been publishing on large self-assembled molecules that represent the Platonic and Aristolean solids which might interest Architecture students. Can't recall the references off the top of my head though. -david David Reichert, Ph.D. Washington University School of Medicine 510 S. Kingshighway, Campus Box 8225 St Louis, MO 63110 e-mail: reichertd<>mir.wustl.edu voice: (314) 362-8461 fax: (314) 362-9940 +++++++++++++++++++++++++++++++++++++++++ Miquel: Sounds like a tough audience. Here are a few that come to mind and might help. Hydrocarbons: Tetrahedran, housane, basketane, cubane (just search on the names to get structures for but you c Others come to mind but need a bit of imagination, for example, DNA looks like a spiral staircase. Hope this helps. Pete Gannett -- =================================================================== =================================================================== == == == == Carlos Silva Lopez == == == Department of Chemistry == Phone: (612)625-6317 == == University of Minnesota == FAX: (612)626-7541 == == 207 Pleasant St. SE == == == Minneapolis, MN 55455 == e-mail:silva029<>tc.umn.edu == == == == =================================================================== =================================================================== From chemistry-request@ccl.net Mon Aug 18 12:33:44 2003 Received: from webshield.utpb.edu (gusher.utpb.edu [204.158.145.8]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h7IGXf98025087 for ; Mon, 18 Aug 2003 12:33:43 -0400 Received: from gusher.utpb.edu(204.158.145.8) by webshield.utpb.edu via csmap id 10309; Mon, 18 Aug 2003 12:40:55 -0500 (CDT) Received: from PC11411 ([204.158.147.49]) by gusher.utpb.edu with SMTP for chemistry^at^ccl.net; Mon, 18 Aug 2003 11:33:55 -0500 Message-ID: <006801c365a6$f76edc00$31939ecc@PC11411> Reply-To: "Kyle Beran" From: "Kyle Beran" To: Subject: B3LYP/6-31G scaling factors Date: Mon, 18 Aug 2003 11:37:07 -0500 Organization: The University of Texas of the Permian Basin MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0065_01C3657D.0DF9FBF0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_0065_01C3657D.0DF9FBF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear All I am looking for frequency, ZPVE, etc. scaling factors for the = B3LYP/6-31G method. I have located and read Scott&Radom's paper, but it = does not address this level of theory. So, I am looking for an article = (or other source) that addresses the scaling factors for this level of = theory. Thank you for any and all assistance. Dr. Kyle A. Beran UTPB-Chemistry Odessa, TX 79762 PH:432-552-2238 FAX:432-552-2236 ------=_NextPart_000_0065_01C3657D.0DF9FBF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear All
 
I am looking for frequency, ZPVE, etc. = scaling=20 factors for the B3LYP/6-31G method.  I have located and read=20 Scott&Radom's paper, but it does not address this level of = theory.  So,=20 I am looking for an article (or other source) that addresses the = scaling=20 factors for this level of theory.
 
Thank you for any and all = assistance.
 
Dr. Kyle A. Beran
UTPB-Chemistry
Odessa, TX  79762
PH:432-552-2238
FAX:432-552-2236
------=_NextPart_000_0065_01C3657D.0DF9FBF0--