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Related Experiment Video

Updated: May 13, 2026

Measurement of the Potential Rates of Dissimilatory Nitrate Reduction to Ammonium Based on 14NH4+/15NH4+ Analyses via Sequential Conversion to N2O

Measurement of the Potential Rates of Dissimilatory Nitrate Reduction to Ammonium Based on ¹⁴NH₄⁺/¹⁵NH₄⁺ Analyses via Sequential Conversion to N₂O

Published on: October 7, 2020

Hydration dynamics of aqueous nitrate.

Jan Thøgersen¹, Julien Réhault, Michael Odelius

¹Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark. thogersen@chem.au.dk

The Journal of Physical Chemistry. B

|March 7, 2013

Summary

Aqueous nitrate ions exhibit dynamic hydration shells in water. Molecular dynamics simulations and spectroscopy reveal rapid hydrogen bond fluctuations and ion reorientation within picoseconds.

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Area of Science:

Physical Chemistry
Spectroscopy
Computational Chemistry

Background:

Aqueous nitrate (NO3(-)(aq)) ion symmetry is broken in water, lifting the degeneracy of asymmetric-stretch modes.
This spectral behavior serves as a sensitive probe for ion-water interactions.

Purpose of the Study:

To determine the hydration dynamics around the aqueous nitrate ion.
To investigate the ion-water interactions and hydrogen bond fluctuations.

Main Methods:

Utilized 2D-IR, UV-IR, and UV-UV time-resolved spectroscopies.
Employed molecular dynamics (MD) simulations for theoretical analysis.

Main Results:

Observed excitation exchange between asymmetric-stretch vibrations on a 300-fs timescale.
MD simulations indicated transition dipole reorientation due to hydrogen bond fluctuations.
Time-resolved spectroscopy revealed a 2-ps ion reorientation time constant.

Conclusions:

The hydration shell of aqueous nitrate is labile, with rapid hydrogen bond dynamics.
Observed timescales are comparable to those of isotope-labeled water, supporting a dynamic hydration model.