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- Title
A combined experimental and natural bonding orbital charges study on the one-pot regioselective synthesis of 4-chloropyrazoles.
- Authors
Li, Yi; Liu, Yuanyuan; Xu, Guanghui; Chen, Kai; He, Guangke; Huang, Bin
- Abstract
The mechanism of a DMF-catalysed electrophilic/nucleophilic chlorination of pyrazole is illustrated with the aid of calculations of the natural bonding orbital charges. Its high regioselectivity and good functionality tolerance of nine pyrazole substrates have been experimentally demonstrated.
- Subjects
PYRAZOLES; ELECTROPHILIC substitution reactions; SUBSTITUTION reactions; CYCLOHEXADIENYL cations; REGIOSELECTIVITY (Chemistry); STEREOCHEMISTRY
- Publication
Journal of Chemical Research, 2014, Vol 38, Issue 11, p658
- ISSN
1747-5198
- Publication type
Article
- DOI
10.3184/174751914X14137288281925