From luo96@cyberramp.net Tue Aug 6 03:15:48 1996 Received: from mailhost.cyberramp.net for luo96@cyberramp.net by www.ccl.net (8.7.5/950822.1) id DAA02077; Tue, 6 Aug 1996 03:05:18 -0400 (EDT) Received: from pm1-13.cyberramp.net (pm1-13.cyberramp.net [207.158.78.13]) by mailhost.cyberramp.net (8.7.1/8.7.1/$Revision: 1.2 $) with SMTP id CAA29036 for ; Tue, 6 Aug 1996 02:05:14 -0500 (CDT) Date: Tue, 6 Aug 1996 02:05:14 -0500 (CDT) Message-Id: <199608060705.CAA29036@mailhost.cyberramp.net> X-Sender: luo96@cyberramp.net (Unverified) X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: luo96@cyberramp.net (Yu-Ran Luo) Subject: RE: "Help!: Strange trends...." > RE: "Help!: Strange Trends ..." > >My Answer: The Results of MOPAC93 Must Be In Error! > >Hi, Park, > > I am interested in your message of August 5, 1996. I have >also calculated heats of formation of the following carbenium >ions you asked and compared with your results: > > + >(a) C-C-C-C-C-C my delta_Hf = 149.6 kcal/mol > C > your MOPAC value = 151.9 kcal/mol > > > C + >(b) C-C-C-C my delta_Hf = 144.5 kcal/mol > C C > your MOPAC value = 160.0 kcal/mol > > > My results show (b) is 5.1 kcal/mol more stable than (a). >The trend of my calculations is consistent with physical organic >theory. So I don't believe the results of MOPAC93. I believe the >results of MOPAC93 must be in error. > > Let us to see your (c) and (d). I have also got the same >trend: > > + >(c) C-C-C-C-C my delta_Hf = 156.0 kcal/mol > C > your MOPAC value = 160.3 kcal/mol > > C >(d) C-C-C-C my delta_Hf = 153.6 kcal/mol > + C > your MOPAC value = 162.6 kcal/mol > > My results show (d) is 2.4 kcal/mol more stable than (c). >The trend is also consistent with physical organic theory. The >results of MOPAC93 must be in error! > > My method was published in JPC, 1994, 98, 10368-72. A >calculator is enough for your questions. > > By the way, the values of trillions of homolytic BDEs can be >estimated easily by my approach and a calculator (not computer so >far!). The large-size species include biologically active species >(eg., Vitamins A, C, D, E, K), drugs (nicotine, hormones), >toxicant, explosives/energetic materials (eg., TNT, RDX, NTO), >fuels/coals and so on. Once an organic molecular structure is >drawn, I can quickly point out where the weakest bond is, how >large this BDE is, what the stability and reactivity of this >molecule are, and which position in this molecule will react >first (active site or reaction center). These predictions will >very useful for the computer-aided molecular design. > > I hope my method can be edited by electronic version. After >that, you only play a mouse and keyboard of PC (not >super-computer!) when predicting the BDEs. This is a worthful proposal. I would appreciate it very much if you can tell me which company would consider the novel project. > > > With best wishes, > > Yu-Ran Luo, Ph. D. > 3100 Verbena Drive, Plano, Texas 75075, USA > Phone and Fax 214-509-2075 > luo96@cyberramp.net > > From support@mathtrek.com Tue Aug 6 09:15:52 1996 Received: from granite.sentex.net for support@mathtrek.com by www.ccl.net (8.7.5/950822.1) id IAA03195; Tue, 6 Aug 1996 08:21:38 -0400 (EDT) Received: from p17.gallium.sentex.ca (p17.gallium.sentex.ca [199.212.134.33]) by granite.sentex.net (8.6.12/8.6.9) with SMTP id IAA17352 for ; Tue, 6 Aug 1996 08:36:43 -0400 Date: Tue, 6 Aug 1996 08:36:43 -0400 Message-Id: <199608061236.IAA17352@granite.sentex.net> X-Sender: mathtrek@mathtrek.com (Unverified) X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: "William R. Smith" Subject: Free Thermodynamic Software Availability We are pleased to announce the availability of EQS4WIN, a PC-Windows software package which calculates equilibrium compositions for a wide range of problem types, ranging from ionic system speciation to combustion flame temperatures. It accomplishes this via a unique state-of-the-art computational engine and unified theoretical approach based on the research of Smith and Missen. The free Lite version of EQS4WIN is ideally suited for student use, and the Standard Version carries substantial educational and network discounts. The Lite version of EQS4WIN is available from http://www.mathtrek.com This version is fully-functional apart from limitations of input/output and problem size. It also includes example template problem files illustrating its application to problems from many areas, including analytical chemistry, aquatic chemistry, biochemistry, chemical vapor deposition, combustion, environmental chemistry, geochemistry, and metallurgy. **************************************************************** Best Regards Mathtrek Systems 3-340 Stone Road West, Suite 165 W. R. Smith, PhD, P. Eng. Guelph, Ontario CANADA N1G 4W4 Senior Scientist Tel: 519-763-1356 FAX: 519-763-4525 EMail: support@mathtrek.com http://www.mathtrek.com **************************************************************** From luo96@cyberramp.net Tue Aug 6 14:15:49 1996 Received: from mailhost.cyberramp.net for luo96@cyberramp.net by www.ccl.net (8.7.5/950822.1) id OAA05328; Tue, 6 Aug 1996 14:03:43 -0400 (EDT) Received: from pm1-4.cyberramp.net (pm1-4.cyberramp.net [207.158.78.4]) by mailhost.cyberramp.net (8.7.1/8.7.1/$Revision: 1.2 $) with SMTP id NAA24993 for ; Tue, 6 Aug 1996 13:03:41 -0500 (CDT) Date: Tue, 6 Aug 1996 13:03:41 -0500 (CDT) Message-Id: <199608061803.NAA24993@mailhost.cyberramp.net> X-Sender: luo96@cyberramp.net X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: luo96@cyberramp.net (Yu-Ran Luo) Subject: No Empirical Method in the 1988 Book Hi, All, How to estimate heats of formation of alkyl cations? I believe MOPAC93 must be in error. Someone thinks we could find an empirical method in a largest handbook, "Gas-Phase Ion and Neutral Thermochemistry" (1988). Unfortunately, this suggestion is not correct. There is no empirical method for this topic in handbook (1988). Here you can find two methods for hydrocarbon cations, not for alkyl cations. I put forward a method for this topic in 1994, see JPC, 1994, 98, 10368-72. A calculator is enough for heats of formation of alkyl cations. The enclosed is a copy on my idea. It was sent to CCL today early. From Yu-Ran Luo, Ph. D. > >======================= > > RE: "Help!: Strange Trends ..." > >My Answer: The Results of MOPAC93 Must Be In Error! > >Hi, Park, > > I am interested in your message of August 5, 1996. I have >also calculated heats of formation of the following carbenium >ions you asked and compared with your results: > > + >(a) C-C-C-C-C-C my delta_Hf = 149.6 kcal/mol > C > your MOPAC value = 151.9 kcal/mol > > > C + >(b) C-C-C-C my delta_Hf = 144.5 kcal/mol > C C > your MOPAC value = 160.0 kcal/mol > > > My results show (b) is 5.1 kcal/mol more stable than (a). >The trend of my calculations is consistent with physical organic >theory. So I don't believe the results of MOPAC93. I believe the >results of MOPAC93 must be in error. > > Let us to see your (c) and (d). I have also got the same >trend: > > + >(c) C-C-C-C-C my delta_Hf = 156.0 kcal/mol > C > your MOPAC value = 160.3 kcal/mol > > C >(d) C-C-C-C my delta_Hf = 153.6 kcal/mol > + C > your MOPAC value = 162.6 kcal/mol > > My results show (d) is 2.4 kcal/mol more stable than (c). >The trend is also consistent with physical organic theory. The >results of MOPAC93 must be in error! > > My method was published in JPC, 1994, 98, 10368-72. A >calculator is enough for your questions. > > By the way, the values of trillions of homolytic BDEs can be >estimated easily by my approach and a calculator (not computer so >far!). The large-size species include biologically active species >(eg., Vitamins A, C, D, E, K), drugs (nicotine, hormones), >toxicant, explosives/energetic materials (eg., TNT, RDX, NTO), >fuels/coals and so on. Once an organic molecular structure is >drawn, I can quickly point out where the weakest bond is, how >large this BDE is, what the stability and reactivity of this >molecule are, and which position in this molecule will react >first (active site or reaction center). These predictions will >very useful for the computer-aided molecular design. > > I hope my method can be edited by electronic version. After >that, you only play a mouse and keyboard of PC (not >super-computer!) when predicting the BDEs. > > This is a worthful proposal. > > I would appreciate it very much if you can tell me which >company would consider the novel project. > > > With best wishes, > > Yu-Ran Luo, Ph. D. > 3100 Verbena Drive, Plano, Texas 75075, USA > Phone and Fax 214-509-2075 > luo96@cyberramp.net > > From owner-chemistry@ccl.net Tue Aug 6 17:15:53 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id QAA05843; Tue, 6 Aug 1996 16:25:02 -0400 (EDT) Received: from www.hyper.com for polowin@hyper.hyper.com by bedrock.ccl.net (8.7.5/950822.1) id QAA00651; Tue, 6 Aug 1996 16:24:57 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id QAA18837; Tue, 6 Aug 1996 16:40:09 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@ccl.net id AA03547; Tue, 6 Aug 96 16:40:03 -0400 Date: Tue, 6 Aug 96 16:40:03 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9608062040.AA03547@hyper.hyper.com> To: chemistry@ccl.net Subject: Re: CCL:Heat of Formation and AM1 Cc: barbieux@itodys.jussieu.fr > Date: Mon, 05 Aug 1996 18:24:11 -0700 > From: Barbieux Fabrice > > I'm looking for informations about heat of formation calculation by AM1. The standard reference is: Stewart, J.J.P., "MOPAC: A Semiempirical Molecular Orbital Program" in _J. Computer-Aided Mol. Design_ *4*, 1-105, 1990. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From jparikh@ari.net Tue Aug 6 19:15:51 1996 Received: from mtolympus.ari.net for jparikh@ari.net by www.ccl.net (8.7.5/950822.1) id SAA07370; Tue, 6 Aug 1996 18:41:29 -0400 (EDT) Received: from jpairkh.ari.net (jparikh.ari.net [198.69.194.118]) by mtolympus.ari.net (8.6.12/09161995) with SMTP id SAA27341 for ; Tue, 6 Aug 1996 18:40:59 -0400 Date: Tue, 6 Aug 1996 18:40:59 -0400 Message-Id: <199608062240.SAA27341@mtolympus.ari.net> X-Sender: jparikh@mtolympus.ari.net (Unverified) 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: jparikh Please subscribe. Thank you. John Parikh Marketing Manager AHSystems Group 5401 Lakeford Lane, Suite L-1 Bowie, MD 20720 Voice (301) 352-0896 Fax (301) 352-0199 Email jparikh@ari.net From luo96@cyberramp.net Tue Aug 6 19:15:56 1996 Received: from mailhost.cyberramp.net for luo96@cyberramp.net by www.ccl.net (8.7.5/950822.1) id SAA07625; Tue, 6 Aug 1996 18:56:25 -0400 (EDT) Received: from pm1-28.cyberramp.net (pm1-28.cyberramp.net [207.158.78.28]) by mailhost.cyberramp.net (8.7.1/8.7.1/$Revision: 1.2 $) with SMTP id RAA11806 for ; Tue, 6 Aug 1996 17:56:24 -0500 (CDT) Date: Tue, 6 Aug 1996 17:56:24 -0500 (CDT) Message-Id: <199608062256.RAA11806@mailhost.cyberramp.net> X-Sender: luo96@cyberramp.net X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: luo96@cyberramp.net (Yu-Ran Luo) Subject: Serious Erors in the Calculations Hi, Park, Heats of formation of n-C8H18 and 2,3,4,-trimethylpentane are determined experimentally, and they are -49.9 and -51.9 kcal/mol, respectively. The calculations are -58.6 and -46.9 kcal/mol. I thus believe MOPAC calculations must in a bigest error, again. From Yu-Ran Luo, Ph. D. =================== >Dear all, > >Today I found the same problem of MOPAC in calculating >heat of formation(Delta_Hf) for alkanes as that for >carbenium ions. > >I found that according to MOPAC93, the following two >alkanes have the Delta_Hf values (by AM1 parameter), > > > > C-C-C-C-C-C-C-C HEAT OF FORMATION = -58.62036 KCAL > > > C C > C-C-C-C-C HEAT OF FORMATION = -46.93710 KCAL > C > > >which means that normal alkane is more stable than branched >alkane; nonsense! > >If I didn't make any mistake in preparing input data for >MOPAC, I believe the Delta_Hf data produced by MOPAC can >not be used in any further calculation. > >Does anyone have ANY opinion on this?? > >Thanks in advance. > > Sincerely, > > Park, TAE-YUN >=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= >State University of Ghent >Laboratorium voor Petrochemische Techniek >Krijgslaan 281, Blok S5 >9000 Gent, Belgium >TEL:+(32)-0(9)-264-4527 >FAX:+(32)-0(9)-264-4999 >e-mail: tp@elptrs7.rug.ac.be >=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: tp@elptrs7.rug.ac.be >-- Original Sender From: Address: tp@elptrs7.rug.ac.be >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > >