Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy

Ekimova, Maria; Quevedo, Wilson; Szyc, Łukasz; Iannuzzi, Marcella; Wernet, Philippe; Odelius, Michael; Nibbering, Erik T J

doi:10.1021/jacs.7b07207

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Ekimova, M., Quevedo, W., Szyc, Ł., Iannuzzi, M., Wernet, P., Odelius, M., & Nibbering, E. T. J. (2017). Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy. Journal of the American Chemical Society, 139, 12773–12783. https://doi.org/10.1021/jacs.7b07207

Abstract

In a multifaceted investigation combining local soft X-ray and vibrational spectroscopic probes with ab initio molecular dynamics simulations, hydrogen-bonding interactions of two key principal amine compounds in aqueous solution, ammonia (NH3) and ammonium ion (NH4+), are quantitatively assessed in terms of electronic structure, solvation structure, and dynamics. From the X-ray measurements and complementary determination of the IR-active hydrogen stretching and bending modes of NH3 and NH4+ in aqueous solution, the picture emerges o