On the mechanism of acceptorless dehydrogenation of N-heterocycles catalyzed by ^tBuOK: a computational study.

ABSTRACT: The catalytic acceptorless dehydrogenation (ADH) of saturated N-heterocycles has recently gained considerable attention as a promising strategy for hydrogen release from liquid organic hydrogen carriers (LOHCs). Recently, a simple ^tBuOK base-promoted ADH of N-heterocycles was developed by Yu et al. (Adv. Synth. Catal. 2019, 361, 3958). However, it is still open as to how the ^tBuOK plays a catalytic role in the ADH process. Herein, our density functional study reveals that the ^tBuOK catalyzes the ADH of 1,2,3,4-tetrahydroquinoline (THQ) through a quasi-metal-ligand bifunctional catalytic channel or a base-catalyzed pathway with close energy barriers. The hydride transfer in the first dehydrogenation process is determ

SUBMITTER: Ma L 

PROVIDER: S-EPMC10334261 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature