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Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
Gutiérrez-Blanco, María; Algarra, Andrés G.; Guillamón, Eva; Fernández-Trujillo, M. Jesús; Oliva, Mónica; García Basallote, Manuel; Llusar, Rosa; Safont Villarreal, Vicent Sixte American Chemical Society (2024-01-04)Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft conditions in excellent yields. Experimental results suggest a ...