From Jeffrey.Gosper # - at - # brunel.ac.uk Thu Aug 29 21:20:48 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper $#at#$ brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id UAA10257; Thu, 29 Aug 1996 20:32:53 -0400 (EDT) Received: from dialup-128-01.brunel.ac.uk by etamin.brunel.ac.uk with SMTP (PP); Fri, 30 Aug 1996 01:32:40 +0100 Date: Fri, 30 Aug 1996 01:30:39 PDT From: Jeffrey Gosper Subject: Re: CCL:How can one get the chiral form of [5]Helicene, when using Spartan? To: Omer Katzenelson cc: CHEMISTRY(+ at +)www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII > I was calculating the structure of [5] Helicene in Spartan using various > models: AM1, Sybyl, etc. All of these structure had a C2v point group > symmetry, which means that the structure is a-chiral. > Question: How can one get the chiral form of the [5] Helicene, When using > Spartan? Have a look at http://www.caos.kun.nl/~borkent/paper27.html and http://www.brunel.ac.uk/depts/chem/ch241s/re_view/addconf.htm for XYZ coordinates of the flip process for octahelicene. This should give you a starting point. PS: Movies and 3D-animation on this topic (as well as a load of functhur information) can be found at these locations. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ 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 \\at// brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's home page (molecular animations or Chem-4D): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/