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

Kierownik projektu: Julien Guthmuller


  • Rengel Cane Sia

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

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