Linker functionalization is a commonly used strategy to affect the electronic and catalytic properties of metal–organic frameworks, but its impact on the d-orbital energies of the metals to which the linkers are bound has been largely overlooked. Here, DFT calculations are used to study the energetics of d-orbital energy tuning as a function of linker chemistry in UiO-66, MIL-125, ZIF-8 and MOF-5.
- Brian G. Diamond
- Lillian I. Payne
- Christopher H. Hendon
