Actually there is a second article with my name on it that just came out. So I'll use the chance to advertise for it a little bit as well. It is a review (at the time of submission also partially a preview) of excited state intramolecular proton transfer cases. The context is that it is part of a special birthday issue. In fact it is kind of interesting how professors have symposia instead of birthday parties and give each other journal issues for presents ... but that is a different question.
This figure, which is similar to the graphical abstract, kind of shows what's going on: You have a molecule with an intramolecular hydrogen bond (the red atom is typically oxygen, the green one oxygen or nitrogen). You excite with a high frequency UV-photon. Then in an ultrafast transfer process with no or almost no barrier the proton moves to the other side. The new tautomer may either emit a photon with strongly Stokes shifted fluorescence (as for example bipyridyl-diol from the last post) or it may exhibit internal conversion (as e.g. 2-(2'-hydroxyphenyl)-benzothiazole in gas phase).
Finding the reference molecule for a pKa calculation using RDKit - This is prototype code related to this project. I use Histamine as an example which has two ionizable sites: a primary amine and an imidazole ring. The...
6 days ago