title: Rh-Catalyzed Decarbonylation of Conjugated Ynones via Carbon-Alkyne Bond Activation: Reaction Scope and Mechanistic Exploration via DFT Calculations.
abstract: In this full article, detailed development of a catalytic decarbonylation of conjugated monoynones to synthesize disubstituted alkynes is described. The reaction scope and limitation has been thoroughly investigated, and a broad range of functional groups including heterocycles were compatible under the catalytic conditions. Mechanistic exploration via DFT calculations has also been executed. Through the computational study, a proposed catalytic mechanism has been carefully evaluated. These efforts are expected to serve as an important exploratory study for developing catalytic alkyne-transfer reactions via carbon-alkyne bond activation.
authors.affiliation: The University of Texas at Austin, Department of Chemistry, Austin, TX 78712, United States.
authors.forename: Alpay
authors.initials: A
authors.lastname: Dermenci
authors.affiliation: The University of Texas at Austin, Department of Chemistry, Austin, TX 78712, United States.
authors.forename: Rachel E
authors.initials: RE
authors.lastname: Whittaker
authors.affiliation: Beijing National Laboratory of Molecular Sciences (BNLMS), Key Laboratory of Bioorganic Chemistry and Molecular Engineering, College of Chemistry, Peking University, Beijing, 100871, China ; Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Hubei, Wuhan 430079, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Gao
authors.affiliation: The University of Texas at Austin, Department of Chemistry, Austin, TX 78712, United States.
authors.forename: Faben A
authors.initials: FA
authors.lastname: Cruz
authors.affiliation: Beijing National Laboratory of Molecular Sciences (BNLMS), Key Laboratory of Bioorganic Chemistry and Molecular Engineering, College of Chemistry, Peking University, Beijing, 100871, China.
authors.forename: Zhi-Xiang
authors.initials: ZX
authors.lastname: Yu
authors.affiliation: The University of Texas at Austin, Department of Chemistry, Austin, TX 78712, United States.
authors.forename: Guangbin
authors.initials: G
authors.lastname: Dong