Fig. 7: DFT calculated reaction energy profile.
From: Modulating stereoselectivity in allylic C(sp3)-H bond arylations via nickel and photoredox catalysis
a Free-energy profile of Ni-catalytic cycle in the presence of dtbbpy ligand for E-product (3) formation. The M06(SMD-THF)/def2-TZVPP//PBE/def2-SVP/def2-TZVP level of theory was used to calculate the reported values. b Free-energy profiles for isomerization of allyl group at LNi(II)(allyl)Br complex for dtbbpy ligand (left) and 6,6’-dmbpy ligand (right). For energy conventions, refer to Fig. 7a.
