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QM/MM study on the enantioselectivity of spiroacetalization catalysed by an imidodiphosphoric acid catalyst: how confinement works.

Abstract:

The mechanism for the spiroacetalization of enol-ethers and promoted by chiral phosphoric acid (CPA) catalyst () and by chiral imidodiphosphoric acid catalyst () has been investigated by QM/MM methods. The computed levels of enantioselectivity following exhaustive conformational analysis is in close agreement with the sense and magnitude of experimental results. Small substrates fit inside catalyst to yield both enantiomers, in agreement with the absence of asymmetric induction for this react...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1039/c6ob00045b

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Organic Chemistry
Role:
Author
Publisher:
Royal Society of Chemistry Publisher's website
Journal:
Organic and Biomolecular Chemistry Journal website
Volume:
14
Issue:
11
Pages:
3031-3039
Publication date:
2016-01-26
DOI:
EISSN:
1477-0539
ISSN:
1477-0520
URN:
uuid:c11c31fe-3733-41c3-b378-4083bbdf8e4d
Source identifiers:
601534
Local pid:
pubs:601534
Paper number:
11
Language:
English

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