From janr@tiger.chem.uw.edu.pl Tue Jun 4 04:51:41 1996 Received: from tiger.chem.uw.edu.pl for janr@tiger.chem.uw.edu.pl by www.ccl.net (8.7.5/950822.1) id EAA08038; Tue, 4 Jun 1996 04:28:49 -0400 (EDT) Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA04222; Tue, 4 Jun 1996 10:27:44 +0200 Date: Tue, 4 Jun 1996 10:27:44 +0200 From: janr@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9606040827.AA04222@tiger.chem.uw.edu.pl> To: CHEMISTRY@www.ccl.net Subject: Q: how to force Sybyl's 6.22 ver. of MOPAC to do ESP? Cc: janr@tiger.chem.uw.edu.pl Dear Netters, somehow I'm unable to receive ESP output (UNIT 21) from the Sybyl's ver 6.22 version of MOPAC. The job finish without eny error messages. Any hints will be much appreciated. Best regards, Jan Radomski From Jeffrey.Gosper@brunel.ac.uk Tue Jun 4 09:51:41 1996 Received: from ceres.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id JAA09136; Tue, 4 Jun 1996 09:32:10 -0400 (EDT) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by ceres.brunel.ac.uk with SMTP (PP); Tue, 4 Jun 1996 14:31:30 +0100 Date: Tue, 4 Jun 1996 14:31:25 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Conformational anal. of 1,4- and 1,3- cyclohexadienes To: chemistry@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII A short while back Alexandre Hocquet posposed a question regarding the conformational analysis of cyclohexa-1,4-diene. The discussion also encompassed cyclohexa-1,3-diene and a summary was duly published. I considered these systems to be good teaching tools/exercises in molecular modelling for my undergraduates. As such, I have developed simulations of the conformational analyses of the two systems using MOPAC AM1 calculations and generated two XYZ format files which can be animated and the results analyzed. As these may be of interested to others using the CCL I have deposited these simulations on Re_View's WWW pages, in the 'Additional Simulations|Conformational Analysis' section. In order to view these simulations (and any others on these WWW pages) you will need to obtain a copy of Re_View (or use another viewer such as XMOL). Note that Re_View runs under Windows 3.1 and thanks to SoftShell International is now available free-of-charge for individual usage. See Re_view's WWW pages for further details. http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From heather@ramana.chem.yale.edu Tue Jun 4 15:51:44 1996 Received: from ramana.chem.yale.edu for heather@ramana.chem.yale.edu by www.ccl.net (8.7.5/950822.1) id OAA11463; Tue, 4 Jun 1996 14:58:28 -0400 (EDT) Received: by ramana.chem.yale.edu; Tue, 4 Jun 96 14:58:29 -0400 Date: Tue, 4 Jun 96 14:58:29 -0400 From: Heather Carlson Message-Id: <9606041858.AA15283@ramana.chem.yale.edu> To: CHEMISTRY@www.ccl.net Subject: carboxylate torsion Hello all- I'm having a problem finding an ab inito study that I'm pretty sure someone must have done by now; however, I can't locate any such publications. I'm looking for the torsional barrier of the carboxylate in benzoate. I've located barriers of carboxylates adjacent to a double bond, but not for a carboxylate off of a benzene ring. Has anyone looked at this type of system? The systems I would be interested in are: - - O O O O \ // \ // | | / \ / \\ | O | || | \ / \ / (benzene ring) (diene ring) Thank you- Heather Carlson heather@ramana.chem.yale.edu