CCL: Proper analysis
- From: Per-Ola Norrby <pon##chem.gu.se>
- Subject: CCL: Proper analysis
- Date: Wed, 24 Aug 2016 17:48:24 +0000
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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