Hydrogen Bond Dynamics in the Solvation Shell on Proton Transfer in Aqueous Solution

2020 ◽  
Author(s):  
Yonghui Zeng ◽  
Ailin Li ◽  
Tianying Yan
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Proton Transfer ◽  
Solvation Shell ◽  
Hydrogen Bond Dynamics

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

2011 ◽  
Vol 115 (19) ◽  
pp. 5999-6010 ◽  
Author(s):  
Jernej Stare ◽  
Janez Mavri ◽  
Jože Grdadolnik ◽  
Jernej Zidar ◽  
Zvonimir B. Maksić ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Vibrational Spectroscopy ◽  
Spectroscopy Study ◽  
Hydrogen Bond Dynamics

scholarly journals Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

2019 ◽  
Author(s):  
Anwesa Karmakar
Keyword(s):  
Hydrogen Bond ◽  
Hydration Shell ◽  
Solvation Shell ◽  
Spectral Diffusion ◽  
Supercritical Condition ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Azide Ion ◽  
Hydrogen Bond Dynamics ◽  
Water Hydrogen

<p>A series of ab initio MD simulations has been carried out for aqueous azide (N<sub>3</sub><sup>-</sup>) ion solutions at three different densities and at supercritical condition (673 K) using Car-Parrinello molecular dynamics simulation. The time dependent trajectories at three different densities have been used to analyze the hydrogen bond dynamics, residence dynamics, dangling OD bond dynamics and spectral diffusion and underlying connections between them. The time dependent frequency of both the OD and NN stretching mode has been calculated using the time series analysis of the wavelet method. The population correlation function approach has been used to compute the hydrogen bond dynamics, dangling OD bond and residence dynamics of the Sc-water both inside and outside the solvation shell of the ion. The faster hydrogen bond dynamics has been observed in the vicinity of the azide ion, however the calculated OD stretching frequency is found to show red shift in the vicinity of the azide ion indicative to the formation of stronger ion-water hydrogen bond even at the supercritical condition. The overall hydrogen bond dynamics at the supercritical condition was faster with respect to the aqueous azide ion solutions at the ambient condition.</p>

Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)− bonded system

2015 ◽  
Vol 17 (6) ◽  
pp. 4634-4644 ◽  
Author(s):  
Svetlana Pylaeva ◽  
Christoph Allolio ◽  
Benjamin Koeppe ◽  
Gleb S. Denisov ◽  
Hans-Heinrich Limbach ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Ab Initio ◽  
Aprotic Solvent ◽  
Solvation Shell ◽  
System P ◽  
Polar Aprotic Solvent ◽  
Short Hydrogen Bond ◽  
Ab Initio Md ◽  
Double Well Potential

The polar aprotic solvent fluctuations in the first solvation shell lead to a double-well potential and proton tautomerism in a low-barrier hydrogen bond.

scholarly journals Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

2019 ◽  
Author(s):  
Anwesa Karmakar
Keyword(s):  
Hydrogen Bond ◽  
Hydration Shell ◽  
Solvation Shell ◽  
Spectral Diffusion ◽  
Supercritical Condition ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Azide Ion ◽  
Hydrogen Bond Dynamics ◽  
Water Hydrogen

<p>A series of ab initio MD simulations has been carried out for aqueous azide (N<sub>3</sub><sup>-</sup>) ion solutions at three different densities and at supercritical condition (673 K) using Car-Parrinello molecular dynamics simulation. The time dependent trajectories at three different densities have been used to analyze the hydrogen bond dynamics, residence dynamics, dangling OD bond dynamics and spectral diffusion and underlying connections between them. The time dependent frequency of both the OD and NN stretching mode has been calculated using the time series analysis of the wavelet method. The population correlation function approach has been used to compute the hydrogen bond dynamics, dangling OD bond and residence dynamics of the Sc-water both inside and outside the solvation shell of the ion. The faster hydrogen bond dynamics has been observed in the vicinity of the azide ion, however the calculated OD stretching frequency is found to show red shift in the vicinity of the azide ion indicative to the formation of stronger ion-water hydrogen bond even at the supercritical condition. The overall hydrogen bond dynamics at the supercritical condition was faster with respect to the aqueous azide ion solutions at the ambient condition.</p>

scholarly journals Hydrophobic pattern of alkylated ureas markedly affects water rotation and hydrogen bond dynamics in aqueous solution

2019 ◽  
Vol 21 (37) ◽  
pp. 20672-20677 ◽  
Author(s):  
Bogdan A. Marekha ◽  
Johannes Hunger
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Hydration Shell ◽  
Substitution Pattern ◽  
Bond Strengths ◽  
Bond Fluctuation ◽  
Hydrogen Bond Dynamics

Femtosecond infrared spectroscopies reveal the substitution pattern of alkylated ureas to be decisive for hydrogen-bond strengths, water rotation, and hydrogen bond fluctuation in the hydration shell.

Sign in / Sign up

Export Citation Format

Share Document