Fig. 1: Chemical structure of the studied systems and schematic of the ring-break process.
From: Water acting as a catalyst for electron-driven molecular break-up of tetrahydrofuran
a A section of DNA containing the four bases and the sugar-phosphate backbone. b, c Chemical structure of H2O·THF (b) and THF·THF (c) dimers for the hydrated and pure THF model systems. d Schematic of the electron-induced ionization and ring-break process in the H2O·THF dimer. Here ionization of THF initiates significant rearrangement of the dimer structure resulting in THF ring opening and finally in THF ring-break. In b, c, d the white, gray, and red balls represent to hydrogen, carbon, and oxygen atoms, respectively. In d, the green balls labeled e1 and e2, and the green lines indicate electrons and their trajectories, respectively.
