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Computational Studies on the Pt(II)-Catalyzed Cycloisomerization of 1,6-dienes into Bicyclopropanes: A Mechanistic Quandary Evaluated by DFT.

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

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Publisher copy:
10.1021/om800760x

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Role:
Author
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

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