Noncovalent interactions between nitrogen containing heterocyclic molecules, such as azabenzenes, and an aqueous environment play an important role in both biological structure and function in nature. These species can interact with water through an extended hydrogen bonded network, and the attachment of an excess electron to an azabenzene can induce intermolecular proton transfer from H2O to a nitrogen atom of the heterocycle. In our recent study on the hydrated pyrimidine anion, proton transfer was energetically viable with as few as three water molecules and was even more favored with four water molecules.1 Here, we extend our study on hydrated pyrimidine anions to other molecules of the azabenzene series: pyridine (Py), pyridazine (Pd), pyrimidine (Pm), and pyrazine (Pz). The objective of this study is to use spectroscopic and computational methods to determine the number of water molecules required to stabilize the negative ion, and probe electron induced proton transfer in this hydrated azabenzene series, C5H5N(H2O)n, C4H4N2(H2O)n and C3H3N3(H2O)n. 1Kelly, J. T.; Xu, S.; Graham, J.; Nilles, J. M.; Radisic, D.; Buonaugurio, A. M.; Bowen Jr, K. H.; Hammer, N. I.; Tschumper, G. S., JPCA (ASAP) 2014.

Characterizing the effects of noncovalent interactions on hydrated azabenzene clusters: Charge localization and charge transfer

249th National Meeting (2015)

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