From toukie@zui.unizh.ch Mon Feb 24 02:28:29 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id BAA06636; Mon, 24 Feb 1997 01:29:40 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA30640; Tue, 25 Feb 1997 07:35:18 +0100 Message-Id: <1.5.4.32.19970224063123.00664144@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: Mon, 24 Feb 1997 07:31:23 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: ? re expt'l conformations Cc: toukie@zui.unizh.ch Dear Colleagues; For some work in which I am engaged, I am seeking some _experimental_ data relating to molecular conformations. I found some of the information I need during a manual search of Chemical Abstracts, but some important data still eludes me. So perhaps some knowledgeable person reading this posting might me able to help me: (a) I need experimental values for the dihedral angles C(H3)-C(O)-C(ar)-C(ar) for ortho-, meta-, and/or para-acetylphenol, preferably in the gas phase. (I found some information about acetophenone and salicylaldehyde, not not about acetylphenols in particular.) (b) I need experimental data relating to the conformation, especially (but not exclusively) the gas phase conformation, of (1) cyclohexylbenzene (2) cyclohexyloxybenzene (3) o-, m-, and/or p-cyclohexyloxyphenol (4) cyclohexylmethylbenzene (5) cyclohexylmethoxybenzene (6) o-, m-, and/or p-cyclohexylmethoxyphenol (7) diphenylmethane (I found very conflicting values in the old chemical literature) (8) benzyloxybenzene (9) o-, m-, and/or p-benzyloxyphenol (c) MM and QM projections indicate that in the gas phase the alkyl chains of alkylbenzenes and alkylphenols, and of alkoxybenzenes and alkoxyphenols, will be in an extended all-trans conformation. Is anyone aware of experimental studies to confirm these theoretical results? If anyone knows of any useful references pertinent to (a), (b), and/or (c), kindly share them with me at your earliest convenience. Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From anti!anti.irkutsk.su!uucp@irnet.ru Mon Feb 24 04:25:15 1997 Received: from irnet.ru for anti!anti.irkutsk.su!uucp@irnet.ru by www.ccl.net (8.8.3/950822.1) id EAA11960; Mon, 24 Feb 1997 04:08:41 -0500 (EST) Received: from anti.UUCP (uuanti@localhost) by irnet.ru (8.7.3/8.7.3) with UUCP id RAA05705 for chemistry@www.ccl.net; Mon, 24 Feb 1997 17:01:52 +0800 (ISK) X-Authentication-Warning: irnet.ru: uuanti set sender to anti!anti.irkutsk.su!uucp using -f Received: by anti.irkutsk.su (UUPC/@ v6.14g, 06Jun95) id AA25720; Mon, 24 Feb 1997 15:28:52 +0800 (IRK) To: chemistry@www.ccl.net References: <01IFN62TGWXQ000J6Y@APSU01.APSU.EDU> Message-Id: Organization: ANGARSK TECHNOLOGICAL INSTITUTE From: "Leonid B. Krivdin" Date: Mon, 24 Feb 97 15:28:51 +0800 X-Mailer: BML [MS/DOS Beauty Mail v1.36h] Subject: Re: CCL:M:removing dummy atoms Lines: 31 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Does anyone have a suggestion for removing dummy atoms to facilitate > display of MOPAC file in PCmodel. > > thanks, > Rudy Gostowski Dear Rudy: I think that PCM should display your MOPAC output file in the form of molecular structure with dummy atoms as well. Just remove the begining of MOPAC output file yourfile.arc leaving MOPAC keywords, title, blank line and final geometry matrix of internal coordinates. After editing download the resulted file yourfile.pcm into PCM and have your structure on the screen. Sorry, if I am not right. Rgds, LBK. *************************************************** Dr Leonid B. Krivdin Professor of Chemistry Angarsk Technological Institute 60 Chaikovsky Ave. Angarsk 665835, Russia E-mail: krivdin@anti.irkutsk.su *************************************************** From anti!anti.irkutsk.su!uucp@irnet.ru Mon Feb 24 04:25:29 1997 Received: from irnet.ru for anti!anti.irkutsk.su!uucp@irnet.ru by www.ccl.net (8.8.3/950822.1) id EAA11963; Mon, 24 Feb 1997 04:09:00 -0500 (EST) Received: from anti.UUCP (uuanti@localhost) by irnet.ru (8.7.3/8.7.3) with UUCP id RAA05704 for chemistry@www.ccl.net; Mon, 24 Feb 1997 17:01:51 +0800 (ISK) X-Authentication-Warning: irnet.ru: uuanti set sender to anti!anti.irkutsk.su!uucp using -f Received: by anti.irkutsk.su (UUPC/@ v6.14g, 06Jun95) id AA25720; Mon, 24 Feb 1997 15:25:37 +0800 (IRK) To: chemistry@www.ccl.net Cc: a:\email\save\ccl\ccl24feb.out@irnet.ru References: <01IFN62TGWXQ000J6Y@APSU01.APSU.EDU> Message-Id: Organization: ANGARSK TECHNOLOGICAL INSTITUTE From: "Leonid B. Krivdin" Date: Mon, 24 Feb 97 15:25:37 +0800 X-Mailer: BML [MS/DOS Beauty Mail v1.36h] Subject: Re: CCL:M:removing dummy atoms Lines: 31 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Does anyone have a suggestion for removing dummy atoms to facilitate > display of MOPAC file in PCmodel. > > thanks, > Rudy Gostowski Dear Rudy: I think that PCM should display your MOPAC output file in the form of molecular structure with dummy atoms as well. Just remove the begining of MOPAC output file yourfile.arc leaving MOPAC keywords, title, blank line and final geometry matrix of internal coordinates. After editing download the resulted file yourfile.pcm into PCM and have your structure on the screen. Sorry, if I am not right. Rgds, LBK. *************************************************** Dr Leonid B. Krivdin Professor of Chemistry Angarsk Technological Institute 60 Chaikovsky Ave. Angarsk 665835, Russia E-mail: krivdin@anti.irkutsk.su *************************************************** From ccl@www.ccl.net Mon Feb 24 13:25:18 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id MAA15433; Mon, 24 Feb 1997 12:58:48 -0500 (EST) Received: from amy.bc.edu for inouye@amy.bc.edu by bedrock.ccl.net (8.8.3/950822.1) id MAA02475; Mon, 24 Feb 1997 12:58:46 -0500 (EST) Received: by amy.bc.edu (5.65/Ultrix3.0-C) id AA00478; Mon, 24 Feb 1997 12:56:44 -0500 Date: Mon, 24 Feb 1997 12:56:44 -0500 From: inouye@amy.bc.edu (Hideyo Inouye) Message-Id: <9702241756.AA00478@amy.bc.edu> To: chemistry@ccl.net, wwelsh@jinx.umsl.edu Subject: Re: CCL:X-Window Emulators Cc: inouye@amy.bc.edu http://tnt.microimages.com/www/html/freestuf/mixdlfrm.htm Some on the usenet talked about MI/X (free X server for the Mac and PC). Re. performance I merely checked the gnuplot only between the Mac at home and the Unix at lab. - h From microsim@nis.net Mon Feb 24 23:25:22 1997 Received: from maple.nis.net for microsim@nis.net by www.ccl.net (8.8.3/950822.1) id XAA19249; Mon, 24 Feb 1997 23:24:54 -0500 (EST) Received: from PACKARDBELL1 by maple.nis.net with smtp (Smail3.1.28.1 #2) id m0vzFJE-0010p2C; Tue, 25 Feb 97 00:20 EST Message-ID: <33129364.9D8@nis.net> Date: Mon, 24 Feb 1997 23:23:16 -0800 From: Willie Cui Organization: microsimulations X-Mailer: Mozilla 2.02E-KIT (Win95; U; 16bit) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: AccuModel v1.1 with ISIS/Draw Add-in, available to download for evaluation Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit (This message is being simultaneously posted to several lists; please forgive any duplicate messages. And please forward to any list you feel may be interested.) We have place the fully functional demo of AccuModel 1.1 for Windows 95 & NT up on our WWW site. AccuModel is the most intuitive and accurate program for the construction of 3D molecular structures, using the MM3 force field, and operating on PC and PowerMac. This new version is a significant upgrade with many added features and improvements. Among them, · AccuModel as ISIS/Draw and ISIS/base Add-in that completely eliminate the barrier between 2D and 3D chemical information. · Better and faster graphics. · Automated checking and optimization after 2D to 3D conversion. · Improve the calculation of pi-system and bond angle bending energy. · Correction of the geometry of the building fragments involving sulfur atoms. · Added warning and parameter quality report when non-MM3 parameter is used. · Added a switch function to enable the easy change of stereo chemistry You can download this fully functional program for 30 days free evaluation. http://www.microsimulations.com/download.html The user guide in the format of Microsoft Word can also be downloaded from the same page. The price of AccuModel: $499. Discount: 25% for Government Lab. 50% for faculty, and 80% for student. 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