A combined experimental and natural bonding orbital charges study on the one-pot regioselective synthesis of 4-chloropyrazoles

作者：Li Yi; Liu Yuanyuan^*; Xu Guanghui; Chen Kai; He Guangke; Huang Bin

来源：Journal of Chemical Research, 2014, 38(11): 658-661.

DOI：10.3184/174751914X14137288281925

• chlorinated pyrazoles
• small molecular catalysis
• electrophilic substitution
• nucleophilic substitution
• natural bonding orbital charges calculations

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.

• 出版日期2014-11
• 单位东南大学