fig7

Figure 7. (A) DFT models for Cu-MFI Site 7 (left) and Cu-CHA (right). The orbital contours for the α LUMO and β LUMO for the BS singlet are given for each model along with the calculated J and orbital overlap term (Color scheme: red = O, pink = Al, light gray = Si, white = hydrogen, and mustard = Cu). Reprinted with permission from ref^[135]. Copyright 2024. American Chemical Society; (B) Spin density distributions for bi- and trinuclear Cu-oxo complexes and the respective possible resonance structures that could be proposed to describe the formal charge configuration in the extra-framework species. Reprinted with permission from ref^[136]. Copyright 2016. Elsevier; (C) Composition of species in Cu-MOR under various conditions. Reprinted with permission from ref^[6]. Copyright 2022. American Chemical Society. DFT: Density functional theory; LUMO: lowest unoccupied molecular orbital; BS: broken symmetry.