The onset of electron-induced proton-transfer in hydrated azabenzene cluster anions

Physical Chemistry Chemical Physics : PCCP
Yi WangNathan I Hammer

Abstract

The prospect that protons from water may be transferred to N-heterocyclic molecules due to the presence of an excess electron is studied in hydrated azabenzene cluster anions using anion photoelectron spectroscopy and computational chemistry. In the case of s-triazine (C3H3N3), which has a positive adiabatic electron affinity, proton transfer is not energetically favored nor observed experimentally. Heterocyclic rings with only 1 or 2 nitrogen atoms have negative electron affinities, but the addition of solvating water molecules can yield stable negative ions. In the case of the diazines (C4H4N2: pyrazine, pyrimidine, and pyridazine) the addition of one water molecule is enough to stabilize the negative ion, with the majority of the excess electron density in a π* orbital of the heterocycle but not significantly extended over the hydrogen bonded water network. Pyridine (C5H5N), with the most negative electron affinity, requires three water molecules to stabilize its negative ion. Although our computations suggest proton transfer to be energetically viable in all five N-heterocyclic systems studied here when three or more water molecules are present, proton transfer is not observed experimentally in the triazine nor in the diazi...Continue Reading

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Citations

Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Natalia Esteves-LópezChristophe Jouvet
Jul 1, 2017·Angewandte Chemie·Xinxing ZhangKit Bowen
Oct 17, 2015·The Journal of Chemical Physics·Andrew F DeBlaseMark A Johnson
Jan 26, 2018·Physical Chemistry Chemical Physics : PCCP·Mayank Saraswat, Sugumar Venkataramani
Oct 15, 2019·The Journal of Physical Chemistry Letters·Gao-Lei Hou, Xue-Bin Wang

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