Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study.

Autor: Starikov AG; Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, Rostov-on-Don, Russian Federation, 344090., Butova VV; The Smart Materials Research Institute, Southern Federal University, 5 Zorge Street, Rostov-on-Don, Russian Federation, 344090. vbutova@sfedu.ru., Ozhogin IV; Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, Rostov-on-Don, Russian Federation, 344090., Soldatov AV; The Smart Materials Research Institute, Southern Federal University, 5 Zorge Street, Rostov-on-Don, Russian Federation, 344090.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2020 Jul 21; Vol. 26 (8), pp. 212. Date of Electronic Publication: 2020 Jul 21.
DOI: 10.1007/s00894-020-04478-2
Abstrakt: 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.
Databáze: MEDLINE
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