期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 84, 期 12, 页码 7652-7663出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.9b00446
关键词
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资金
- American Chemical Society Petroleum Research Fund [54968-UR1]
- National Science Foundation [CHE-1760393]
- NKU Center for the Integration of Science and Mathematics, NKU-STEM International Research Program
- Department of Chemistry and Biochemistry
- Robert A. Welch Foundation at the Department of Chemistry at the University of Texas Rio Grande Valley [BX-0048]
Heteroaryl compounds are valuable building blocks in medicinal chemistry and chemical industry. A palladium-catalyzed direct alpha-C(sp3) heteroarylation of ketones under microwave irradiation is developed and reported in this study. Under optimized conditions, twenty-eight (28) heteroarylated ketones were prepared in this study to demonstrate the substrate scope of this reaction. The ground-state optimized structure of Pd(0) active catalyst with 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (XPhos) in toluene, and the products of its reaction with 3-bromopyridine and acetophenone were studied using all-atom density functional theory. This study provided insightful information for palladium catalytic system design to generate heteroaryl compounds.
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