- Abstract:
- The mechanism of the (bis(phosphanylethyl)phosphane)Pt(2+) catalyzed cyclo-isomerization reaction of 7-methyl-octa-1,6-diene to form 1-isopropylbicyclo[3.1.0]hexane was studied using computational methods. The cyclopropanation step was found to be the turnover-limiting step. The overall reaction proceeds via both a 5-exo and a 6-endo route. W conformations were shown to facilitate cyclopropanation, but do not have any influence on the rate of the 1,2-hydride shifts.
- Publication status:
- Published
- Publisher copy:
- 10.1021/om800760x
-
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- Journal:
- Organometallics
- Volume:
- 28
- Issue:
- 7
- Pages:
- 2038-2045
- Publication date:
- 2009-04-05
- DOI:
- EISSN:
-
1520-6041
- ISSN:
-
0276-7333
- URN:
-
uuid:c58b3afb-c4d8-4af0-9cb5-67000790a06d
- Source identifiers:
-
41153
- Local pid:
- pubs:41153
- Language:
- English
- Copyright date:
- 2009
Journal article
Computational Studies on the Pt(II)-Catalyzed Cycloisomerization of 1,6-dienes into Bicyclopropanes: A Mechanistic Quandary Evaluated by DFT.
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