Quantum Chemical Investigation of Absorption and Emission Properties of Molecular Sensors: From Solution to Complex Environments

Identyfikator grantu: PT00782

Kierownik projektu: Julien Guthmuller


  • Rengel Cane Sia
  • Aoussaj Sbai
  • Damian Baksalary
  • Kinga Warda

Politechnika Gdańska

Wydział Fizyki Technicznej i Matematyki Stosowanej


Data otwarcia: 2019-10-31

Streszczenie projektu

1. Identify suitable methods to describe the structure, energies, absorption and emission spectra of the sensor molecules in solution;
2. Reproduce and interpret the experimental absorption and emission spectra of dissolved sensor molecules and the changes upon analyte binding
3. Understand the influence of complex environments on the molecular energies, absorption and emission spectra. In a first step, the environment will account for specific solvent/ion interactions with the sensor molecules using QM/MM approaches, which include explicit solvent molecules and ions. In a second step, the environment will be extended to membrane models.

1. Obtain a deep understanding of the experimental results and of the relation between the structures and fluorescence properties of the sensors.
2. Provide theoretical predictions concerning the changes in emission properties occurring due to the interaction with a surrounding solvent and a model membrane.
3. These results are important to successfully translate the concept of logic gate from solution to biological environment.


  1. R. Cane E. Sia, R. Arturo Arellano-Reyes, T. E. Keyes, and J. Guthmuller, Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects, Phys. Chem. Chem. Phys. 23, (2021) 26324-26335
  2. J. Guthmuller, M. Staniszewska, M. Martynow, A. Sbai and S. Kupfer, Theoretical investigation of the electron transfers in hydrogen-evolving molecular photocatalysts, 44th International Conference on Coordination Chemistry, Rimini, Italy -, (2022) -
  3. J. Guthmuller, R. Cane E. Sia and S. Kupfer, TDDFT study of the excited states properties of BODIPY dyes, 28th IUPAC Symposium on Photochemistry, Amsterdam, Netherlands -, (2022) -
  4. A. Sbai, S. Kupfer and J. Guthmuller, Theoretical study of the excited states in a Ru[FeFe] photocatalyst, 28th IUPAC Symposium on Photochemistry, Amsterdam, Netherlands -, (2022) -
  5. R. Cane E. Sia, R. Arturo Arellano-Reyes, T. E. Keyes, S. Kupfer, P. Traber and J. Guthmuller, TDDFT study of BODIPY-Perylene dyes for TTA-UC, 28th IUPAC Symposium on Photochemistry, Amsterdam, Netherlands -, (2022) -
  6. R. Arturo Arellano-Reyes, A. Prabhakaran, R. Cane E. Sia, J. Guthmuller, K. Kumar Jha, T. Yang, B. Dietzek-Ivanšić, V. McKee, and T. E. Keyes, BODIPY-Perylene Charge Transfer Compounds; Sensitizers for Triplet-Triplet Annihilation Up-conversion, Chem. Eur. J. 29, (2023) e202300239
  7. D. Costabel, A. Nabiyan, A. Chettri, F. Jacobi, M. Heiland, J. Guthmuller, S. Kupfer, M. Wächtler, B. Dietzek-Ivanšić, C. Streb, F. H. Schacher, and K. Peneva, Diiodo-BODIPY Sensitizing of the [Mo3S13]2− Cluster for Noble-Metal-Free Visible-Light-Driven Hydrogen Evolution within a Polyampholytic Matrix, ACS Appl. Mater. Interfaces 15, (2023) 20833-20842
  8. K. Kumar Jha, A. Prabhakaran, R. Cane E. Sia, R. Arturo Arellano-Reyes, N. Kumar Sarangi, T. Yang, K. Kumar, S. Kupfer, J. Guthmuller, T. E. Keyes, and B. Dietzek-Ivanšić, Triplet Formation and Triplet-Triplet Annihilation Upconversion in Iodine Substituted Non-Orthogonal BODIPY-Perylene Dyads, ChemPhotoChem 7, (2023) e202300073
  9. K. Kumar Jha, A. Prabhakaran, L. Spantzel, R. Cane E. Sia, I. Pérez, R. Arturo Arellano-Reyes, A. Elmanova, A. Dasgupta, C. Eggeling, M. Börsch, J. Guthmuller, M. Presselt, T. E. Keyes, and B. Dietzek-Ivanšić, A BODIPY-Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization-Resolved Time-resolved Emission and Transient Absorption Spectroscopy, ChemPhotoChem 7, (2023) e202300091

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