Rare-earth-based metal–organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study

Tunable optical properties of isoreticular UiO-67 MOFs for photocatalysis: a theoretical study

“…At the same time, diffusion of the reactants through the pores is not usually the rate-limiting step. 9,16,30,43,46 Performing this consideration, the precise MOF photophysical and chemical properties modeling is possible in excellent agreement with the experimental evidence. 9,30,43 This strategy has allowed more precise modeling of local effects to explore different levels of theory beyond DFT and is effective at describing the excited states with multiconfigurational character.…”

“…9,16,30,43,46 Performing this consideration, the precise MOF photophysical and chemical properties modeling is possible in excellent agreement with the experimental evidence. 9,30,43 This strategy has allowed more precise modeling of local effects to explore different levels of theory beyond DFT and is effective at describing the excited states with multiconfigurational character. 9,43 For example, our group accomplished a theoretical methodology to comprehend the photophysical mechanisms of light emission in different cases, such as the Eu-MOF 9 10 and three isostructural MIL125-Ti.…”

“…9 On the other hand, the structural modifications of MOFs have been a strategy to modulate the optical and photocatalytic properties of MOFs, by promoting broader light absorption in the visible spectra, improving the efficiency charge separation and the lifetime in the excited state, among others. 11,14,15,[29][30][31] For example, Hao Huang et al 15 recently reported the improvement of the visible-light-assisted photocatalytic N 2 fixation on the MIL-125-Ti 4+ MOF by ligands functionalization with withdrawing groups (-NH 2 , -OH, and -CH 3 ). This result showed the potential of combining light-harvesting and catalytic components in MOFs for green photocatalytic processes.…”

“…This theoretical level can make a correct description of the correlation in the systems. 9,30,45 However, these methods are computationally expensive for large systems (such as MOFs) and are not available for periodic models. 43 In the case of MOFs, an alternative strategy is to truncate the periodic structure in a representative fragment (node and linker), as highly localized electron states characterize the optical properties.…”