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Importance of time scale and local environment in electron-driven proton transfer. The anion of acetoacetic acid

Keolopile, Zibo G. ; Gutowski, Maciej ; Buonaugurio, Angela ; Collins, Evan ; Zhang, Xinxing ; Erb, Jeremy ; Lectka, Thomas ; Bowen, Kit H. ; Allan, Michael

In: Journal of the American Chemical Society, 2015, vol. 137, no. 45, p. 14329–14340

Anion photoelectron spectroscopy (PES) and electron energy-loss spectroscopy (EELS) probe different regions of the anionic potential energy surface. These complementary techniques provided information about anionic states of acetoacetic acid (AA). Electronic structure calculations facilitated the identification of the most stable tautomers and conformers for both neutral and anionic AA and...