The excited-state dynamics of azobenzene during cis-trans isomerization are investigated using a combined spin-flip time-dependent density functional theory (SFTDDFT) and effective fragment method (EFP) approach. A state tracking method has been developed to track the target state among nearly degenerate states during the simulations. The EFP method explicitly describes solvent-solute and solute-solute interactions via a polarizable QM-based force field. Solvent effects on excited state lifetimes and solute geometric parameters during isomerization in an aqueous environment are discussed. Results are compared to a combined SFTDDFT and polarizable continuum method (PCM) analysis with a variety of solvents. It is shown that explicitly modeled intermolecular interactions are required for modeling a long-lifetime stabilized azobenzene excited state in water.

Solvent effects on azobenzene photodynamics with spin-flip time-dependent density functional theory and effective fragment potential methods

249th National Meeting (2015)

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