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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

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Updated: Apr 1, 2026

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry

Published on: November 29, 2013

Molecular Anion Hydrogen Bonding Dynamics in Aqueous Solution.

Rongfeng Yuan¹, Chang Yan¹, Amr Tamimi¹

¹Department of Chemistry, Stanford University , Stanford, California 94305, United States.

The Journal of Physical Chemistry. B

|October 6, 2015

Summary

Hydrogen bonding dynamics between selenocyanate anion and D2O were studied. Non-Condon effects, driven by hydrogen bonding, influence the CN stretch spectrum and vibrational population dynamics, revealing insights into solvent structural evolution.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

Physical Chemistry
Spectroscopy
Chemical Dynamics

Background:

Hydrogen bonding significantly influences molecular properties in aqueous solutions.
Understanding anion-water interactions is crucial for solvation dynamics.
The selenocyanate anion (SeCN(-)) serves as a model system for studying these interactions.

Purpose of the Study:

To investigate the dynamic hydrogen bonding interactions between SeCN(-) and D2O.
To elucidate the role of non-Condon effects on the CN stretching mode.
To characterize the spectral diffusion and vibrational lifetime of SeCN(-) in D2O.

Main Methods:

Fourier Transform Infrared (FT-IR) spectroscopy to analyze the CN absorption spectrum.
Two-dimensional Infrared (2D IR) vibrational echo spectroscopy to probe spectral diffusion.
Polarization Selective IR Pump-Probe (PSPP) experiments to measure orientational relaxation and population dynamics.

Main Results:

The CN absorption spectrum exhibits a red-shifted asymmetric wing due to hydrogen bonding-induced non-Condon effects.
Spectral diffusion, reflecting solvent structural evolution, occurs with a time constant of 1.5 ps.
Vibrational population decay shows a lifetime of 37.4 ps, with fast components on the spectral wings attributed to the non-Condon effect and spectral diffusion.

Conclusions:

Hydrogen bonding significantly alters the electronic and vibrational properties of the SeCN(-) anion.
Non-Condon effects play a critical role in shaping the vibrational spectra and dynamics.
The study provides a detailed molecular-level understanding of anion-solvent interactions and dynamics in aqueous solutions.