Fig. 3: Calculated reaction pathways for the formation of Al-2, Al-3, and A. | Nature Communications

Fig. 3: Calculated reaction pathways for the formation of Al-2, Al-3, and A.

From: Regio- and chemoselective catalytic partial transfer hydrogenation of quinolines by dinuclear aluminum species

Fig. 3: Calculated reaction pathways for the formation of Al-2, Al-3, and A.

a calculated mechanism for the reaction of dialumene Al-1 with quinoline or ammonia borane to form the respective products Al-2 and Al-3 (free energies at the (SMD=Benzene)PW6B95-D4/def2-QZVPP//r2SCAN-3c level of theory); b calculated free energy of formation of complex A from Al-2 and Al-3 in the presence of H3NBH3 and quinoline. In the optimized structure of A, the alkyl substituents are shown as wireframes, and their hydrogens are omitted for clarity.

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