Subject: TM oxidative addition/reductive elimination to the C-C bond

From: "Ananikov V.P." <[email-masked]>
Date: Tue, 24 Jun 97 04:14:23 +0300

Dear All,

         I would like to know if anyone have an experience in reaction 
pathway calculations of Transition Metals insertion(oxidative addition) 
to the C-C bond and corresponding reverse process(reductive elimination) 
as well.  There are many examples of TM addition to H-H, C-H, Si-H bonds, 
but only a few references concerning C-C bond breaking/forming by TM 
complexes.  

Does ECP provide sufficient accuracy level for these calculations?
How important are electron correlation and relativistic effects on third 
row elements?

In case of insertion to the X-H bond the reactions were found to proceed 
through three-centered transition state, i.e.:

                                 X  - H
                                  \  /
                                   TM

Is it correct to guess the same transition state structure for insertion 
to the C-C bond?

your suggestions/references are welcome!

I will summarize.

thank you.

                                    sincerely yours,
                                    Valentin.

Valentin P. Ananikov
NMR Laboratory
N.D. Zelinsky Institute of Organic Chemistry
Leninsky Prospect 47
Moscow  117913
Russia
e-mail: [email-masked]
Fax     (095) 135 5328 
Phone   (095) 135 9094, (095) 938 3536