CCL: Proper analysis



You can do it many ways. The latest by Houk is that he uses a time
 criterion in MD simulations. I'd say the easiest is still to measure bond
 lengths in the TS, and scale them with the length in the product. You could also
 choose one of the many ways to calculate bond order, and use that. You're free
 to choose, as long as you clearly define your choice.
 Per-Ola
 Sent from my iPhone
 On 24 aug. 2016, at 12:15, Mina Haghdadi mhaghdadi2 . yahoo.co.uk<http://yahoo.co.uk> <owner-chemistry -x- at -x- ccl.net<mailto:owner-chemistry -x- at -x- ccl.net>> wrote:
 Dear per-Ola
 Thank you so much for answering .It is correct but it is not true for two
 different bond forming e.g c-c and o-c. Is there another way to calculate
 asynchronous?
 Regards
 Sent from my iPhone
 On 24 Aug 2016, at 16:36, Per-Ola Norrby pon . chem.gu.se<http://chem.gu.se>
 <owner-chemistry_._ccl.net<mailto:owner-chemistry_._ccl.net>> wrote:
 Sent to CCL by: Per-Ola Norrby [pon() chem.gu.se<http://chem.gu.se>]
 Dear Mins,
 Look for publications by Ken Houk, both long ago and recent. A very simple
 analysis is the difference in length of forming bonds at the TS.
 Per-Ola
 Sent from my iPhone
 On 24 aug. 2016, at 01:09, Mins Hagh mhaghdadi2^-^yahoo.co.uk<http://yahoo.co.uk> <owner-chemistry=-=ccl.net<http://ccl.net>> wrote:
 Sent to CCL by: "Mins  Hagh" [mhaghdadi2|yahoo.co.uk<http://yahoo.co.uk>]
 Dear everybody
 Do you know what is proper analysis for asynchronous of concerted mechanism at
 Diels alder
 reactions? How can calculate it?
 Sincerely yours
 Mina>
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