>Hens! Good to hear from you. I hope you don't mind my co-opting your model -- >reminds me that I need to put a link to WeTChe there. > >I'd love a little discusson of this, because I'd like to get this out there. >My understanding is that both are "correct" -- the boat transition state is >lower than the twist chair (though I don't see exactly why)
Because the angles are opened up beyond 109 in the half chair >, and so statistically the molecule will find itself more often in a boat than >a twist chair anyway, I think the "synthetic organic chemist" should realize >that what is >shown is not a potential surface, but one degree of freedom singled out. Surely a molecular dynamics trajectory is more accurate, since a degree of freedom can only be harmonic and you cannot have harmonic modes connecting the entire surface? The MD trajectory seems to show a boat transition state being involved at the half way point, not a twist boat minimum? My concern is that a single degree of freedom singled out does not marry with group theory! -- +44 (020) 7594 5774 (Voice); Blog: http://www.ch.ic.ac.uk/rzepa/blog/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax). ------------------------------------------------------------------------------ Free Software Download: Index, Search & Analyze Logs and other IT data in Real-Time with Splunk. Collect, index and harness all the fast moving IT data generated by your applications, servers and devices whether physical, virtual or in the cloud. Deliver compliance at lower cost and gain new business insights. http://p.sf.net/sfu/splunk-dev2dev _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
