Thursday 19 April 2012

Excited state proton transfer in solution

If you are interested in excited state proton transfer, you can check out our new paper: "The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study"

The idea was to follow the excited state proton transfer through the water network by dynamics simulations. And actually what was found is that there are two possibilities: either a direct intramolecular proton transfer, which is known from aprotic solvents; but also proton transfer through the network.

The work was down by Nawee Kungwan who was a guest at our institute some time ago. My involvement was mostly through technical support and discussions, and by doing some early test calculations.

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