Modeling on Conjugated Porous Polymers
Mentor: Luis Manuel Frutos Gaite
University: Universidad de Alcalá
Partner Host Institution: IMDEA Energy - Photoactivated Process Unit - Researcher Marta Liras ( - 2nd year of applied research compulsory. This research line has been developed by or together with IMDEA Energy. The second year of applied research in IMDEA Energy is compulsory under this line.
Keywords: Conjugated Porous Polymer, Computational studies, DFT, photocatalyst, artificial photosynthesis

Modeling on Conjugated Porous Polymers

Two main aspects will be studied theoretically. On the one hand, the designed conjugated porous polymer structure will be modeled by means of force-field methodologies. On the hand, electronic structure calculations, mainly based on density functional theory, will be performed in order to determine molecular properties including optical features as well as the specific photocatalytic reaction mechanism. Fundamentaly, it will be studied solar fuels production by artificial photosynthesis processes as sustainable energy source.

Departament: Analytical Chemistry, Physical Chemistry, and Chemical Engineering
Research Group:
More Information:
Relevants projects on the area: Mechanochemical control of photoinduced processes, MINECO. and Ra-Phuel: Photoconversion of CO2 to solar fuels using multifunctional materials. MINECO
Relevants publications on the area: 1.- M. Liras, M. Iglesias and F. Sánchez, Conjugated Microporous Polymers Incorporating BODIPY Moieties as Light-Emitting Materials and Recyclable Visible-Light Photocatalysts, Macromolecules, 2016, 49, 1666–1673.
2.- M. Liras, M. Pintado-Sierra, M. Iglesias and F. Sánchez, Deprotection strategy of a BODIPY conjugated porous polymer to obtain heterogeneous (dipyrrin)(bipyridine)ruthenium(II) visible light photocatalyst, J . Mater. Chem. A, 2016, 4, 17274–17278.
3.-Optomechanical control of quantum yield in trans-cis ultrafast photoisomerization of a retinal chromophore model” A. Valentini, D. Rivero, F. Zapata, C. García-Iriepa, M. Marazzi, R. Palmeiro, I. Fdez. Galván, D. Sampedro, M. Olivucci, L. M. Frutos Angew. Chem. Int. Ed. 2017, 56, 3842-3846
4.- “MOLCAS 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table” F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, N. Ferré, L. M. Frutos, L. Gagliardi et al. Journal of Computational Chemistry 2016, 37, 506-541.