Quantum Chemical Calculations of Photoinduced Chemical Reactions

This project is related to the following Fields, Subjects and Techniques:

A combination of ground and excited state calculations are used to investigate photophysical and photochemical processes. Particular focus is the calculations of key properties of excited state potential energy surfaces (PECs) using first principles calculations.

Photodissociation

Excited state potential energy surfaces are calculated for photodissociation reactions of e.g. aryl halides.

Photoisomerization

An example of a cyanine molecule investigated quantum chemically.

Potential energy surfaces related to the excited state evolution and subsequent ground state regeneration following initial photoexcitation of cyanine molecules are calculated to rationalize recent control experiments.

Excited State Properties of Ruthenium Complexes

Quantum chemical calculations of ruthenium complexes are used to predict different photophysical properties relevant to their use as dyes in solar energy conversion devices, including dye-sensitized solar cells and artificial photosynthesis. This is described further in the section "Solar energy conversion calculations".

Photoinduced Electron Transfer Reactions

Electron transfer reactions are important to solar energy conversion in dye-sensitized solar cells and artificial photosynthesis. Computational projects relating to such processes are described in more details in the sections "surface electron transfer in dye-sensitized solar cells", and "solar energy conversion calculations".

Selected Publications

Photochemistry of Bromofluorobenzenes O. A. Borg, Y.-J. Liu, P. Persson, S. Lunell, D. Karlsson, M. Kadi, J. Davidsson J. Phys. Chem. A 110, 7045 (2006)

A 3 ms Room Temperature MLCT Excited State Lifetime of a Bistridentate RuII-Polypyridine Complex for Rod-Like Molecular Arrays M. Abrahamsson, M. Jager, T. Osterman, L. Eriksson, P. Persson, O. Johansson, H.-C. Becker, L. Hammarstrom J. Am. Chem. Soc. 128, 12616 (2006)

Quantum chemical study of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals P. Persson, M. J. Lundqvist, R. Ernstorfer, W. A. Goddard III, F. Willig J. Chem. Theory Comp. 2, 441 (2006)