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Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo₃S₄ Clusters: A Density Functional Theory Exploration.

ABSTRACT: 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 sulfur-based mechanism with the formation of a dithiolene adduct through interaction of the alkyne with the bridging sulfur atoms. However, computational studies indicate that this mechanism is unable to explain the experimental outcome: mild reaction conditions, excellent selectivity toward the (Z)-isomer, and complete deuteration of the vinylic positions in the presence of CD₃OD and CH₃OD. An alternative mechanism that explains the experimental results is proposed. The re

SUBMITTER: Gutierrez-Blanco M

PROVIDER: S-EPMC10792605 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature

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Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo₃S₄ Clusters: A Density Functional Theory Exploration.

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Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration.

OmicsDI is part of the ELIXIR infrastructure

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Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo₃S₄ Clusters: A Density Functional Theory Exploration.