Photochemistry and Photophysics at Extended Seams of Conical Intersection
ChemPhysChem 2014, 15, 3166-3181
Li, Q.; Blancafort, L.
A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
Chem. Commun. 2013, 49, 5966-5968
Horke, D. A.; Li, Q.; Blancafort, L.; Verlet, J. R. R.
Ultrafast above-threshold dynamics of the radical anion of a prototypical quinone electron-acceptor
Nat. Chem. 2013, 5, 711-717
Li, Q.; Migani, A.; Blancafort, L.
Wave packet dynamics at an extended seam of conical intersection: Mechanism of the light-induced Wolff rearrangement
J. Phys. Chem. Lett. 2012, 3, 1056-1061
We focus on relevant applications in biology and chemistry, including:
– The DNA nucleobases and other biological chromophores
– Photochemical reactions: Wolff rearrangement, excited state hydrogen transfer, diazo-based switches
– Extended conical intersection seams
Electron transfer (ET) and excitation energy transfer (EET) are very important in biochemistry and material science. We center on the development of theoretical and computational tools to explore ET and EET in biomolecules and organic materials and the use of elaborated techniques to understand the underlying mechanisms that control charge and exciton migration in the molecular systems. The effects of structural fluctuations on the ET and EET properties of DNA are of special interest.
Dynamics simulations are very important to understand excited state processes, which usually occur far away from the equilibrium, with high excess of available energy. Quantum effects are also important at conical intersections where two states of the same multiplicity are degenerate and population is transferred from one state to the other. In this context, we carry out the simulation of excited state processes with dynamics, focusing on the role of conical intersection seams. We also aim at the optical control of the photochemical and photophysical processes, for instance with the non-resonant dynamic Stark effect, where the potential energy surface is shaped with strong external electric fields.
For many important excited state processes, such as those that occur in biological systems or molecular materials, the environment plays a key role, and it is mandatory to include it in the modelling. Some of our recent work on complex systems:
– Photophysics of the DNA nucleobases in solution
– Molecular photophysics in crystals: aggregation induced emission
– Conical intersection optimizations in complex systems, polarizable QM/MM.
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