Post-synthetic modification of MOFs allows tuning the properties according to desired applications. The incorporation of photoactive molecules introduces sensitivity to radiation properties to the matrix of MOFs. We report on the theoretical analysis of possible ways of construction photoactive MOFs from UiO-67 and spiropyran molecules containing different carbonyl substituents. Large-scale computer modeling with the use of density functional theory method allowed us to select the most energy-efficient schemes of design. It was revealed that the most preferred way of immobilization of UiO-67 is the interaction with the carboxylic group in the indoline fragment of spiropyran. These results are promising for the application of MOFs modified in this way as photoactive sensors. Graphical abstract.
Keywords: Functionalization; MOF; Metal-organic framework; Spiropyran.