DFT (Density Functional Theory) calculations were carried out to optimize the geometries of the complexes, and TD (Time Dependent)-DFT was then employed to model their absorbance spectra in methanol, using the experimental spectra as reference. The TD-DFT calculations were then used to assign the experimental absorption bands to specific electronic transitions.
Cyclometalated Ruthenium (II) Complexes and their incorporation into the Metal-Organic-Framework UiO-67 for Photocatalytic CO 2 reduction
For organometallic complexes to be useful as photosensitizers, it is important to know how the electron densities in the excited states are distributed in the molecular structures. In order to gain detailed insight into the electronic structures of the complexes, computational investigations were performed.
Published June 23, 2023 2:01 PM
- Last modified Oct. 23, 2023 11:38 AM