From surjit@chemistry.iitd.ernet.in Thu Feb 6 03:21:18 1997 Received: from kriti.iitd.ernet.in for surjit@chemistry.iitd.ernet.in by www.ccl.net (8.8.3/950822.1) id DAA28400; Thu, 6 Feb 1997 03:12:04 -0500 (EST) Received: from henna.iitd.ernet.in by kriti.iitd.ernet.in (5.x/SMI-SVR4) id AA06984; Thu, 6 Feb 1997 13:39:57 +0530 Received: from chemistry.iitd.ernet.in (netearth) by henna.iitd.ernet.in (4.1/SMI-4.1-MHS-7.0 ) id AA03908; Thu, 6 Feb 97 13:39:14 IST X-Organisation: Indian Institute of Technology, New Delhi. Received: by chemistry.iitd.ernet.in; id AA09890; Thu, 6 Feb 1997 13:39:14 +0530 Received: by chemistry; Thu, 6 Feb 1997 13:39:14 +0530 id AA09890; Thu, 6 Feb 1997 13:39:14 +0530 Date: Thu, 6 Feb 1997 13:39:13 +0530 (IST) From: "Surjit B. Dixit" Sender: "Surjit B. Dixit" Reply-To: "Surjit B. Dixit" Subject: vdw radii from Insight Discover To: CCL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII you could find this value from the *.frc file. In the pull down where you select potential, you can save the ff (make a copy). If cvff is the force field you saved, you would get a file cvff.frc. Within this file there would be a set of vdw parameters, the Aij abd Bij values. you can calculate r and e values from there. Aij = 4*e*r^12 Bij = 4*e*r^6 yes, vdw radii can also be noted from the modify/elements pull down but that might not be the value used by Discover. > > does anyone know how to extract values of the van der waals > radii from Insight Discover? > ____________________________ Surjit B.Dixit PhD Student Telephone:+91 11 666979 Extn.:7602 Chemistry Department, Facsimile:+91 11 6862037 Indian Institute of Technology, Email : surjit@chemistry.iitd.ernet.in Hauz Khas, surjit@netearth.iitd.ernet.in New Delhi 110016, India. From toukie@zui.unizh.ch Thu Feb 6 03:35:41 1997 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id CAA28225; Thu, 6 Feb 1997 02:41:16 -0500 (EST) Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.14) id AA11133; Thu, 6 Feb 97 08:40:58 +0100 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA89287; Thu, 6 Feb 1997 08:40:57 +0100 From: "Dr. S. Shapiro" Message-Id: <9702060740.AA89287@rzurs3.unizh.ch> Subject: MOPAC for nitrophenols To: chemistry@www.ccl.net Date: Thu, 6 Feb 1997 08:40:57 +0100 (MET) X-Mailer: ELM [version 2.4 PL25 PGP2] Content-Type: text Forwarded message: From toukie@zui.unizh.ch Thu Feb 6 08:38:56 1997 Message-Id: <1.5.4.32.19970206074030.0066d320@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 06 Feb 1997 08:40:30 +0100 To: toukie@zui.unizh.ch From: "Hr. Dr. S. Shapiro" Subject: MOPAC for nitrophenols Dear Colleagues; Looking through my notes, I found the following quote from a CCL posting: "From a practical point of view, PM3 is clearly better for NO2 compounds, as a larger number of these were included in the MBSP ...." My question is: I am interested in calculating HOMO, LUMO, alpha polarisabilities, Mulliken partial atomic charges, and dipole moments for some nitrophenols of fixed geometry (all optimisation flags = 0). Should one do _all_ of these calculations using the PM3 parametrisation, or just some of them? If AM1 is preferable for some parameters and PM3 for others, which parametrisations should be used for which? Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From M.T.Storr@reading.ac.uk Thu Feb 6 07:21:21 1997 Received: from sussdirt.rdg.ac.uk for M.T.Storr@reading.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA29182; Thu, 6 Feb 1997 06:23:14 -0500 (EST) Received: from indys (actually host scsgind5) by sussdirt.rdg.ac.uk; Thu, 6 Feb 1997 11:23:00 +0000 Received: from indys by indys via SMTP (940816.SGI.8.6.9/930416.SGI) for id LAA02536; Thu, 6 Feb 1997 11:22:34 GMT Sender: marks@reading.ac.uk Message-ID: <32F9BEFA.794B@rdg.ac.uk> Date: Thu, 06 Feb 1997 11:22:34 +0000 From: marks Organization: Reading University X-Mailer: Mozilla 3.01Gold (X11; I; IRIX 5.3 IP22) To: chemistry@www.ccl.net Subject: Sorption Files MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear All, I was wondering if anyone who uses Cerius has written a script or know of a way to extract a given configuration number out of a sorption file so that you may then view that configuration within Cerius, basically I want to extract the low energy configurations from the sorption file and then view them within Cerius so that I may examine the adsorption geometry of my sorbate. Any help would be gratefully accepted. Thanks in advance Mark -- ------------------------------------------------------------------------ Mark T. Storr, Tel: +44 (0)1189 875123 extn 7415 Department of Chemistry, Fax: +44 (0)1189 311610 University of Reading, mailto:M.T.Storr@reading.ac.uk Whiteknights, W.W.W.: READING http://www.chem.rdg.ac.uk/g50/mmrg/marks/mark.html RG6 6AD U.K. ------------------------------------------------------------------------ From schiffer@h1tw0036.hoechst.com Thu Feb 6 10:21:27 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id JAA00374; Thu, 6 Feb 1997 09:52:10 -0500 (EST) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id PAA28384; Thu, 6 Feb 1997 15:50:14 +0100 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma028379; Thu Feb 6 15:49:21 1997 Received: from 134.81.76.36 by fra28.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id DAR8MHLL; Thu, 6 Feb 1997 15:54:36 +0100 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA12944; Thu, 6 Feb 1997 15:49:55 +0100 Message-ID: <32F9EF93.7DE1@h1tw0036.hoechst.com> Date: Thu, 06 Feb 1997 15:49:55 +0100 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: benzoic acid Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, does anyone knows the precise experimental values for the dipole moment, static dipol polarizability, electron affinity, ionization potential of the benzoic acid molecule ? Does anyone knows the precise experimental molecular structure of the benzoic acid molecule in the gas phase ? Does anyone knows the dielectric properties of benzoic acid liquid or crystal ? After looking into the literatur I could not find anything useful experimental data. I know, there are such things like benzoic acid dimers, but even for these dimers there are no such experimental data. The only thing I found was the precise experimental crystal structure of benzoic acid. But nothing about molecules ! For help I would be very thankful ( I do not know the english expression for : Fuer Hilfe waere ich sehr dankbar ! ). Regards, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From Matthew.Harbowy@unilever.com Thu Feb 6 10:31:05 1997 Received: from gatekeeper.homecare.com for Matthew.Harbowy@unilever.com by www.ccl.net (8.8.3/950822.1) id JAA00177; Thu, 6 Feb 1997 09:27:04 -0500 (EST) Received: from x500mhub.lo.u1388.unilever.com by gatekeeper.homecare.com (5.65v3.2/1.1.8.2/24Jan95-0439PM) id AA13061; Thu, 6 Feb 1997 14:26:33 GMT X400-Received: by /c=GB/admd=telemail/prmd=Unilever/; Relayed; 06 Feb 1997 14:05:39 Z X400-Received: by mta MTAandromeda in /c=GB/admd=telemail/prmd=Unilever/; Relayed; 06 Feb 1997 14:05:39 Z X400-Mts-Identifier: [/c=GB/admd=telemail/prmd=Unilever/; 0343D32F9E533386-MTAandromeda] Content-Identifier: 0343D32F9E533386 Content-Return: Allowed X400-Content-Type: P2-1988 ( 22 ) Conversion: Allowed Original-Encoded-Information-Types: IA5-Text Priority: normal Disclose-Recipients: Prohibited Alternate-Recipient: Allowed X400-Originator: Matthew.Harbowy@unilever.com X400-Recipients: non-disclosure; Message-Id: <0343D32F9E533386*/c=gb/admd=telemail/prmd=unilever/o=unilever/ou=andromeda/ou=ccmail/s=Harbowy/g=Matthew/@MHS> Date: 06 Feb 1997 14:05:39 Z From: "Matthew Harbowy" To: "chemistry@www.ccl.net" (Return requested) Subject: Re: CCL:M:MOPAC for nitrophenols Mime-Version: 1.0 As a general rule, never, ever, try to cross-compare results generated from differing levels of theory. The errors internal to one method are typically different for another, and although all methods should be reproducing the same physical observables, the assumptions inherent in all treatments cannot assure proper representation in any case despite coincidence with a few fitted parameters. In some of the papers on various semiempirical treatments, they describe 'goodness of fit' between experimental and theoretical absolute heats of formation, geometries, etc. This approach suffers from the problem that any system, no matter how flawed the theory or approximation, given enough adjustible parameters will always fit the data set. Either use AM1, or PM3. At least you have the assurance that at that level of theory, you gain some insight into internal comparison. Furthermore, if you are not minimizing the structures, you are going to want better assurance of internal consistency since it is highly unlikely you are going to be able to compare it to physical observables. matt -------------------------------------------------------------- Looking through my notes, I found the following quote from a CCL posting: "From a practical point of view, PM3 is clearly better for NO2 compounds, as a larger number of these were included in the MBSP ...." My question is: I am interested in calculating HOMO, LUMO, alpha polarisabilities, Mulliken partial atomic charges, and dipole moments for some nitrophenols of fixed geometry (all optimisation flags = 0). Should one do _all_ of these calculations using the PM3 parametrisation, or just some of them? If AM1 is preferable for some parameters and PM3 for others, which parametrisations should be used for which? Thanks in advance to all responders. From PHogue@space.honeywell.com Thu Feb 6 11:21:22 1997 Received: from fl51mail.space.honeywell.com for PHogue@space.honeywell.com by www.ccl.net (8.8.3/950822.1) id KAA00818; Thu, 6 Feb 1997 10:46:10 -0500 (EST) Received: from fl51m03.space.honeywell.com by fl51mail.space.honeywell.com with SMTP (1.38.193.5/16.2) id AA21666; Thu, 6 Feb 1997 10:58:48 -0500 Received: by fl51m03.space.honeywell.com with Microsoft Exchange (IMC 4.0.838.14) id <01BC141A.9C286710@fl51m03.space.honeywell.com>; Thu, 6 Feb 1997 10:43:38 -0500 Message-Id: From: "Hogue, Pat (AZ76)" To: CCL Cc: Julie Bryant Subject: Solid State Diffusion Date: Thu, 6 Feb 1997 08:39:00 -0500 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.838.14 Encoding: 5 TEXT Does anyone know of any programs to calculate solid state diffusion rates of metal solute atoms (e.g., Ni) in metal solvents (e.g., Sn)? It would also be nice to have the same program calculate the rate of intermetallic (e.g., Ni3Sn2) growth; and all of this adjusted for temperature, of course. From kshippos@tc.cornell.edu Thu Feb 6 11:25:20 1997 Received: from theory.tc.cornell.edu for kshippos@tc.cornell.edu by www.ccl.net (8.8.3/950822.1) id KAA00771; Thu, 6 Feb 1997 10:38:19 -0500 (EST) Received: from [128.84.51.45] (FIREFLY.TC.CORNELL.EDU [128.84.51.45]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id KAA46311; Thu, 6 Feb 1997 10:12:03 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 6 Feb 1997 10:16:46 -0400 To: (Recipient list suppressed) From: kshippos@TC.Cornell.EDU (Kathy Shippos) Subject: Parallel Computing Workshop Workshop on Parallel Programming for the IBM RS/6000 SP Tuesday, April 1 - Friday, April 4, 1997 Cornell Theory Center Cornell University Ithaca, NY Registration deadline: February 26, 1997 The Cornell Theory Center (CTC), a nationally funded high-performance computing center, is offering a four-day workshop including lectures and laboratory sessions on parallel programming for the IBM SP. CTC's SP, which consists of 512 RISC processors connected by a high-performance switch, is the largest of its kind in the world. The SP architecture is distributed memory. Announcement and registration form: http://www.tc.cornell.edu/Edu/Workshops/1997/SP.Apr/sp.html This workshop will offer lectures and lab sessions on the following topics: CTC Essentials: These sessions will introduce the participants to the logistical and system issues that are essential to using the IBM SP at CTC. Using CTC's IBM SP Effectively These workshop sessions will explore the effect of computer architecture on program execution. Basic concepts related to timing, tracing, profiling, and modeling program performance on the SP architecture will be discussed. The Message Passing Interface (MPI) Standard Library These sessions present the MPI Standard Library and its use in developing a distributed memory parallel program. Topics covered include the fundamental MPI subroutine calls, point-to-point and collective communication routines, groups and communicators, and derived data types. High Performance Fortran; Fortran90 These sessions are intended to introduce Fortran77 programmers to the more advanced language concepts in Fortran90, and to the basics of writing data parallel programs using HPF and Fortran90. All topics are presented through a combination of lecture and lab exercise. The workshop is intended to give participants a working knowledge of the fundamental issues involved in writing parallel programs for the IBM SP at CTC. Kathy Shippos Conference Assistant Cornell Theory Center Cornell University Ithaca, NY 14853 kshippos@tc.cornell.edu (607) 254-8640 From citra@syrres.com Thu Feb 6 12:21:24 1997 Received: from syrres.syrres.com for citra@syrres.com by www.ccl.net (8.8.3/950822.1) id MAA01502; Thu, 6 Feb 1997 12:02:05 -0500 (EST) Date: Thu, 6 Feb 97 11:40 EST Message-ID: <9702061140.AA25632@syrres.syrres.com> Received: from syrres.com by syrres.syrres.com; Thu, 6 Feb 97 11:40 EST X-Sender: citra@syrres.com X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Mario Citra Subject: CCL:M:MOPAC for nitrophenols S. Shapiro wrote: "My question is: I am interested in calculating HOMO, LUMO, alpha polarisabilities, Mulliken partial atomic charges, and dipole moments for some nitrophenols of fixed geometry (all optimisation flags = 0). Should one do _all_ of these calculations using the PM3 parametrisation, or just some of them? If AM1 is preferable for some parameters and PM3 for others, which parametrisations should be used for which?" Better to stick with one level of theory for all computed quantities when comparing a class of compounds. Since nitrophenols are fairly common compounds a great deal of experimental data exists for these compounds. Try optimizing the geometries and computing physical properties with both AM1 and PM3; then compare calculated values to any experimental data you find. This should allow you to make a rational judgement about which method to employ for your fixed point calculations. Mario J. Citra MJC Syracuse Research Corp. From ccl@www.ccl.net Wed Feb 5 07:21:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id GAA20465; Wed, 5 Feb 1997 06:35:05 -0500 (EST) Received: from ns1.tu-graz.ac.at for hassler@ftug01.dnet.tu-graz.ac.at by bedrock.ccl.net (8.8.3/950822.1) id GAA01804; Wed, 5 Feb 1997 06:34:57 -0500 (EST) From: Received: from FTUG01.DECnet MAIL11D_V3 by ns1.tu-graz.ac.at (5.57/Ultrix3.0-C) id AA24345; Wed, 5 Feb 97 12:34:19 +0100 Date: Wed, 5 Feb 97 12:34:19 +0100 Message-Id: <9702051134.AA24345@ns1.tu-graz.ac.at> To: chemistry@ccl.net Subject: spectra visualization Dear members of CCL! I am looking for a program that depicts and draws (visualizes) IR spectra and Raman spectra if you input calculated ab initio wavenumbers and relative (IR,Ra) intensities. I guess there are programs that use an appropriate output of gamess or gaussian? I hope you can help me! Nice greetings to everyone K. Hassler (Department of inorganic chemistry, TU Graz, Austria) present e-mail: hassler@ftug01.tu-graz.ac.at From ccl@www.ccl.net Wed Feb 5 10:25:03 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA21983; Wed, 5 Feb 1997 10:05:31 -0500 (EST) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.3/950822.1) id KAA06993; Wed, 5 Feb 1997 10:05:29 -0500 (EST) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.4/8.8.4) with ESMTP id QAA27973 for ; Wed, 5 Feb 1997 16:05:21 +0100 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.4/8.8.4) id PAA21912 for chemistry@ccl.net; Wed, 5 Feb 1997 15:47:55 +0100 From: Robert Gdanitz Message-Id: <199702051447.PAA21912@hrz-serv1.hrz.uni-kassel.de> Subject: crystal packing calculations and programs To: chemistry@ccl.net (Computational Chemistry List) Date: Wed, 5 Feb 1997 15:47:55 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Colleagues: Concerning the discussion of crystal structure prediction, I would like point out a few things that might be of interest for scientists working in the topic: * My review called "Ab-Initio Prediction of Possible Molecular Crystal Structures" has just been published by Wiley & Sons in the book "Theoretical Aspects and Computer Modeling," edited by A. Gavezzotti. It also describes the algorithm of my paper "Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data," Chem. Phys. Lett. 190 (1992) 391, in a more didactical way. In "Are Crystal Structures Predictable?," Acc. Chem. Res. 27 (1994) 309, Gavezzotti assesses the computer software used in this work and later (mainly by Karfunkel), as "presumably the best available at the moment". * I have originally written this software for Karplus' "CHARMm", but I recently generated a separate Fortran Code, which is to be interfaced to an arbitrary molecular modeling program. This code now is being used by Hoechst/Germany. My original software (see above) meanwhile has found its way from Ciba-Geigy/ Switzerland into Cerius2 of MSI (without making me rich - contrary to a royalty agreement with MSI/Cambridge). * To the question of predicting the space group, I would like to point out, that already in the first paper of my method (see above), it has been demonstrated, how the space group can be determined by assuming no symmetry and varying Z. However, because owing to increasing problems with the optimization of each Monte-Carlo trial structure, this approach is, in general, likely to be less efficient than simply scanning all possible space groups. First of all there is only a finite number (230 including the enantiomorphic pairs) of which only a small subset is found for organic molecular crystals, the no. most probable groups being about 20. Additionally there is the problem of the possibility of varying numbers of molecules in the asymmetric unit, which may cause additional problems (see e.g. the above book for more details). Anyway, since computers presently can expected to become 10 times faster every 5 years, there is hope, that problems that now appear to be much too time consuming to be solvable, become tractable in the near future. In 1989, when I started to develop the method mentioned above, I barely could get enough CPU-time - I do not believe I would have made it 5 years earlier! Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4120 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From morokuma@euch4e.chem.emory.edu Thu Feb 6 10:21:20 1997 Received: from euch4e.chem.emory.edu for morokuma@euch4e.chem.emory.edu by www.ccl.net (8.8.3/950822.1) id JAA00435; Thu, 6 Feb 1997 09:59:29 -0500 (EST) From: Received: by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA13389; Thu, 6 Feb 1997 09:59:30 -0500 Message-Id: <9702061459.AA13389@euch4e.chem.emory.edu> Subject: 9th ICQC 97 To: chemistry@www.ccl.net Date: Thu, 6 Feb 1997 09:59:30 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit @@@@ DEADLINE IS APPROACHING @@@@@ IMPORTANT REMINDER FROM 9th International Congress of Quantum Chemistry (9th ICQC 97) Emory Conference Center Hotel Emory University Atlanta, Georgia, USA June 9-14, 1997 The Deadline for Submission of a Contributed Paper: MRACH 1, 1997 The Dealine for Registration: MARCH 1, 1997 The Cutoff Date for Hotel Reservation: MARCH 1, 1997 For detail of the Congress, visit the web site http://www.emerson.emory.edu/conferences/icqc97.html and download the entire Second Circular and all the necessary forms. If you have any difficulties, contact icqc@euch4g.chem.emory.edu. ______________________ Keiji Morokuma Emerson Center for Scientific Computation and Department of Chemistry Emory University Atwood Hall, 1515 Pierce Dr., Atlanta, GA 30322, USA Phone (404) 727-2180; Fax (404) 727-6586 E-mail: morokuma@emory.edu From gaussian.com!fox@lorentzian.com Thu Feb 6 18:21:26 1997 Received: from relay5.UU.NET for gaussian.com!fox@lorentzian.com by www.ccl.net (8.8.3/950822.1) id RAA05527; Thu, 6 Feb 1997 17:56:04 -0500 (EST) Received: from uucp5.UU.NET by relay5.UU.NET with SMTP (peer crosschecked as: uucp5.UU.NET [192.48.96.36]) id QQcbtz27323; Thu, 6 Feb 1997 17:55:59 -0500 (EST) Message-Id: Received: from m10.UUCP by uucp5.UU.NET with UUCP/RMAIL ; Thu, 6 Feb 1997 17:55:59 -0500 Received: by m10.lorentzian.com; Thu, 6 Feb 1997 17:55:55 -0500 Received: by mousse.gaussian.com; Thu, 6 Feb 1997 16:23:31 -0500 From: gaussian.com!fox@lorentzian.com (Doug Fox) Subject: Gaussian 94 on the Cray T3E To: chemistry@www.ccl.net Date: Thu, 6 Feb 1997 16:23:30 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit At present there are no properly ported or certified versions of G94 for the T3E. Cray is working on such a version, however we do not know if their efforts will be successful; or if they were to be successful when such a version would become available for distribution to the user community. Information on which platforms are supported with Gaussian 94 can be found either by inquiry to help@gaussian.com or by checking our web page, www.gaussian.com. Douglas J. Fox Director of Technical Support help@gaussian.com From story@bent.engr.sgi.com Thu Feb 6 23:21:27 1997 Received: from sgi.sgi.com for story@bent.engr.sgi.com by www.ccl.net (8.8.3/950822.1) id WAA06450; Thu, 6 Feb 1997 22:32:46 -0500 (EST) Received: from cthulhu.engr.sgi.com (cthulhu.engr.sgi.com [192.26.80.2]) by sgi.sgi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id TAA01156; Thu, 6 Feb 1997 19:32:41 -0800 Received: from bent.engr.sgi.com (bent.engr.sgi.com [198.29.108.110]) by cthulhu.engr.sgi.com (950413.SGI.8.6.12/960327.SGI.AUTOCF) via ESMTP id TAA00156; Thu, 6 Feb 1997 19:25:29 -0800 Received: (from story@localhost) by bent.engr.sgi.com (950413.SGI.8.6.12/960327.SGI.AUTOCF) id TAA08363; Thu, 6 Feb 1997 19:25:24 -0800 From: story@bent.engr.sgi.com (David Story) Message-Id: <199702070325.TAA08363@bent.engr.sgi.com> Subject: Re: [Fwd: CCL:Cosmo Player version 1.0 beta 3] To: mbenzel@sgi.com (Mark Benzel) Date: Thu, 6 Feb 1997 19:25:24 -0800 (PST) Cc: chemistry@www.ccl.net, toukie@zui.unizh.ch In-Reply-To: <32F5F476.2781@sgi.com> from "Mark Benzel" at Feb 3, 97 06:21:42 am X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit > From: "Hr. Dr. S. Shapiro" <> Dear Colleagues; > > I have just examined the Cosmo Player version 1.0 beta 3 version be- > ing distributed by SGI for Windows 95, and I see that it is set to expire on > 1 April 1997. Does anyone know with what it will be replaced, and will that > replacement be distributed gratis or on a fee-basis only? > > Thanks in advance to all responders. Keep checking in at http://vrml.sgi.com/cosmoplayer -- Beta 3a is now available and this is the default locatio for new browsers. With many MILLIONS of customers, you can rest assured we won't let the timebombs expire without a new version to download. Cheers, David Story, story@sgi.com Info on VRML: http://vrml.sgi.com Cosmo VRML Engineering, SGI Info on Cosmo: http://cosmo.sgi.com From Y0H8797@ACS.TAMU.EDU Thu Feb 6 23:24:51 1997 Received: from VMS2.TAMU.EDU for Y0H8797@ACS.TAMU.EDU by www.ccl.net (8.8.3/950822.1) id XAA06640; Thu, 6 Feb 1997 23:11:35 -0500 (EST) Date: Thu, 6 Feb 1997 22:11:37 -0600 (CST) From: YONG HUANG To: CHEMISTRY@www.ccl.net Message-Id: <970206221137.2059f028@ACS.TAMU.EDU> Subject: Summary of non-aqueous solution pKa ---------------------------The Original Question------------------------------ > Does anybody know where I can find pKa of phenol and some carboxylic acids in > non-aqueous solution such as ammonia? Thanks very much. > > Yong ------------------------------------------------------------------------------ From: SMTP%"ascanio@salve5.salve.edu" 5-DEC-1996 12:58:19.92 See if you can find any papers by Charles A. Kraus of Brown University. He published from before the turn of the century into the 1960's or later. He did a great deal of work in liquid ammonia. Pacem in Calcio Ciao Fr. Ascanio, C.H.S. ------------------------------------------------------------------------------- From: SMTP%"jlr@chem.ucla.edu" 5-DEC-1996 20:08:02.51 Dear Yon, Bordwell has done several studies of compounds in DMSO. I know these studies included some carboxylic acids. I don't know if they included any phenols. His full name is Frederick G. Bordwell. Jennifer Radkiewicz Department of Chemistry University of California, Los Angeles email: jlr@chem.ucla.edu ------------------------------------------------------------------------------- From: SMTP%"ritaw@mail.utexas.edu" 9-DEC-1996 16:34:48.12 Subj: Your message to Dr. Lagowski Hello Yong! I am Dr. Lagowski's secretary. We spoke on the phone when you called last week. In the interest of expediency, I am sending you Dr. Lagowski's reply to your e-mail. rita ~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dear Yong, My apologies for not answering your query sooner, but it came at a VERY BAD time. The following references represent the extent of my knowledge about quantitative descriptions of acid-base equilibria in liquid ammonia. 1. "Indicator Equilibria in Liquid Ammonia," E. C. Fohn, Dissertation, The University of Texas, 1963. This source contains: (a) a good analysis of dissociation and ion-pairing equilibria in liquid ammonia. (b) a reasonable overview of extant literature up to the publication date of this dissertation. (c) the work described is based on precision optical absorption measurements. 2. "Acid-Base Equilibria in Liquid Ammonia," J. H. Takemoto, Ph.D., Dissertation, The University of Texas, 1968. This source is concerned with carbon and nitrogen acids and employs the techniques and analyses described in (1) above. This source incorporates a nice review of the literature of semi-qualitative methods to establish a relative order of acidity. 3. W. L. Jolley and T. Buchall, J. Am. Chem. Soc., 88, 5439 (1966). This source uses an nmr method to establish equilibrium constants. 4. There are a number of papers derived from (1) and (2) in the open literature which provide the usual summaries of the dissertation work. The details, which may be of interest to you, appear in the full dissertations. You can find the relevant papers under the names of the authors of the dissertations who, by convention for this laboratory, are listed as the first authors. I hope this is sufficient for your purposes. My regards to Dr. Zingaro. Best regards, J. J. Lagowski ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ "Life is what happens while you're making other plans..."~~Betty Talmadge ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Rita Wilkinson Administrative Associate for J. J. Lagowski, Professor of Chemistry & Education 512/471-3288 ofc. 512/471-8696 fax WEL 4.422 ------------------------------------------------------------------------------ From: SMTP%"ritaw@mail.utexas.edu" 12-DEC-1996 18:01:52.13 Subj: RE: Your message to Dr. Lagowski Hi, Yong! I have a reply from Dr. Lagowski for you! rita ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ My instinct tells me that benzoic acid is sufficiently acidic in liquid ammonia that it would be completely ionized, but the ions would not be completely dissociated because of the low dielectric constant of the solvent. The pKa of benzoic acid in water is similar to that of acetic acid and it's possible to isolate the ammonium salt of acetic acid from liquid ammonia. Ammonium acetate is surely ionic in the solid state (but possibly H-bonded). I am less certain about phenol. Regards, J. J. Lagowski Professor of Chemistry and Education ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ "Life is what happens while you're making other plans..."~~Betty Talmadge ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Rita Wilkinson Administrative Associate for J. J. Lagowski, Professor of Chemistry & Education 512/471-3288 ofc. 512/471-8696 fax WEL 4.422 ------------------------------------------------------------------------------- My comments: Two of Dr. Lagowski's recommendations seem very important: J.H. Takemoto "Acid-Base Equilibria in Liquid Ammonia" and E. Fohn "Indicator Equilibria in Liquid Ammonia" but unfortunately they can't be checked out through inter-library loan. They can only be read at Univ. of Texas @Austin library. I found a reference listing pKa of phenol in liquid NH3 = 3.5 (Treatise on Anal. Chem. Part 1 Vol.2, 2nd ed., Kolthoff and Elving eds., p.335, citing M. Herlem and A. Thiebault, Bull.Soc.Chim.Fr.,1970,383, in French), with a note "solutions in 0.10M KI. I believe KI is used to increase the ionic strength of the solution. But does this make a comparison with a pKa not in KI solution unfair? In the same book, p.366, pKa of benzoic acid is 9.8 in pyridine, citing L.M. Mukherjee et al. J.Phys.Chem., Vol.72, 3410(1968), Table IV. No pKa of benzoic acid in liquid NH3 is found. Yong