Roads Not Taken: Mechanism and Origins of Regio- andChemoselectivity of Directed Co-III-Catalyzed Alkenylation of N-Pyridyl 2-Pyridone

Prasad Supreeth; Tantillo Dean J.

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Roads Not Taken: Mechanism and Origins of Regio- andChemoselectivity of Directed Co-III-Catalyzed Alkenylation of N-Pyridyl 2-Pyridone

机译：Roads Not Taken: Mechanism and Origins of Regio- andChemoselectivity of Directed Co-III-Catalyzed Alkenylation of N-Pyridyl 2-Pyridone

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The mechanism of Co-catalyzed alkenylation ofN-pyridyl-2-pyridone with terminal alkynes was probed using density functional theorycalculations. The mechanism is predicted to involve three steps: C-Hactivation ortho to the pyridine directing group, affording a six-memberedcobaltacycle intermediate, insertion of the alkyne into the CoIII-aryl bond,resulting in a seven-membered cobaltacycle intermediate, and protodemeta-lation. Our results demonstrate that attractive dispersion interactionsmodulate ligand binding energies, thereby affecting the reaction barriersand the magnitude of reaction feasibility. Further, we show that temperatureplays a key role in controlling the chemoselectivity of the reaction.

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《Organometallics》 |2022年第8期|937-947|共11页
作者
Prasad Supreeth; Tantillo Dean J.;
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Univ Calif Davis;

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正文语种英语
中图分类元素有机化合物;
关键词
DENSITY-FUNCTIONAL THEORY; H BOND FUNCTIONALIZATION; VAN-DER-WAALS; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; INTERACTION ENERGIES; DIRECT ALKYLATION; DIRECT ARYLATION; BASIS-SETS; DISPERSION;

Roads Not Taken: Mechanism and Origins of Regio- andChemoselectivity of Directed Co-III-Catalyzed Alkenylation of N-Pyridyl 2-Pyridone

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