The Extreme Low‐Frequency Raman Spectrum of Liquid Water

Galvin, M.; Zerulla, Dominic

doi:10.1002/cphc.201000894

Cited by 23 publications

(25 citation statements)

References 19 publications

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“…Raman spectrum of pure water in the low wavenumber region has been reported over the range of 70–300 cm −1 , which appears as a broad feature. This broad feature was reported previously by a few groups . Recently Zerulla and co‐workers reported the low wavenumber band of bulk water in the region of 35–400 cm −1 region .…”

Section: Resultssupporting

confidence: 79%

“…This broad feature was reported previously by a few groups . Recently Zerulla and co‐workers reported the low wavenumber band of bulk water in the region of 35–400 cm −1 region . They deconvoluted the feature into five bands, which corresponds to four (bend, torsion, stretch, and hindered translation/rotation) intermolecular modes of liquid water.…”

Section: Resultsmentioning

confidence: 70%

“…They deconvoluted the feature into five bands, which corresponds to four (bend, torsion, stretch, and hindered translation/rotation) intermolecular modes of liquid water. We tried to fit the low wavenumber band observed here with five Gaussian bands keeping the center wavenumbers and the FWHM fixed at a value reported by Zerulla and co‐workers . Negative contribution has been obtained for the first two bands (bend and torsion, Figure S2), as in the present experiment the filter cutoff is 50 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

“…[69,[74][75][76][77][78][79] Recently Zerulla and co-workers reported the low wavenumber band of bulk water in the region of 35-400 cm −1 region. [79] They deconvoluted the feature into five bands, which corresponds to four (bend, torsion, stretch, and hindered translation/rotation) intermolecular modes of liquid water. We tried to fit the low wavenumber band observed here with five Gaussian bands keeping the center wavenumbers and the FWHM fixed at a value reported by Zerulla and co-workers.…”

Section: Low Wavenumber Regionmentioning

confidence: 99%

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Investigation of solvation of ammonium salts: A Raman spectroscopy and ab initio study

Mukhopadhyay

Dubey

2017

J Raman Spectroscopy

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The effect of dissolved salts on the hydrogen bonded network in water is extremely important to be understood, as it plays an important role in many aspects of structure and dynamics in aqueous solutions. We have undertaken a study of this phenomenon, using NH4Cl (AC) and (NH4)2SO4 (AS), as the salts for influencing the hydrogen bonded network in water. The effects of varying the temperature and concentration in these aqueous solutions of both the salts, on the Raman spectra were studied, over the wavenumber range 50–4000 cm−1. It was found that at 25 °C, with increasing AS concentration, a monotonic increase in intensity of spectral features on the low wavenumber side (~3200 cm−1 region) of the O–H stretching band was observed, whereas AC showed the opposite effect. A parameter (χstruct) is defined from the spectral data, which indicates that more hydrogen bonded network forms in presence of AS salt compared with AC salt, in aqueous solution. Temperature variation study also reveals that, presence of AC induces a more disordered network in aqueous solutions, than AS. To support these conclusions, we have performed ab initio calculation for the salt⋯nW species, where n = 1−8, using the MP2/6–31+G(d,p) level of theory. Solvent separated ion pair formation has been reported for NH4+ and Cl− ions, whereas NH4+ and SO42− ions remain as contact ion pair up to AS⋯8W cluster. This study helps understand the effect of salt water interaction at the molecular level and may have huge implications in atmospheric physics, geophysics, and ice crystallization.

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Section: Resultssupporting

confidence: 79%

Section: Resultsmentioning

confidence: 70%

Section: Resultsmentioning

confidence: 99%

Section: Low Wavenumber Regionmentioning

confidence: 99%

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Investigation of solvation of ammonium salts: A Raman spectroscopy and ab initio study

Mukhopadhyay

Dubey

2017

J Raman Spectroscopy

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“…According to the literature [77][78][79][80][81][82][83] , the designation for the low frequency band in the Raman spectrum of liquid water observed experimentally at about 60 cm -1 is still a subject of debate; however it is now accepted that the presence of this band is due to a mixture of underlying mechanisms, including hydrogen bridge bonds and cage effects. The shoulder observed at higher frequencies for the average spectral density…”

Section: E Atomic Translational Dynamics -Spectral Densitiesmentioning

confidence: 99%

Hydrogen Bonding and Related Properties in Liquid Water: A Car–Parrinello Molecular Dynamics Simulation Study

2014

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The local hydrogen bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around water molecules have been found to be strongly dependent on the number of hydrogen bonds formed by each molecule, revealing also the existence of local structural heterogeneities in the structure of the liquid. The results obtained have also revealed the strong effect of the local hydrogen bonding network on the local tetrahedral structure and entropy. The investigation of the dynamics of the local hydrogen bonding network in liquid water has shown that this network is very labile and the hydrogen bonds break and reform very rapidly. Nevertheless, it has been found that the hydrogen bonding states associated with the formation of 4 hydrogen bonds by a water molecule exhibit the largest survival probability and corresponding lifetime. The reorientational motions of water molecules have also been found to be strongly dependent on their initial hydrogen bonding state.Finally the dependence of the librational and vibrational modes of water molecules on the local hydrogen bonding network has been carefully examined, revealing a significant effect upon the libration and bond-stretching peak frequencies. The calculated low frequency peaks come in agreement with previously reported interpretations of the experimental low frequency Raman spectrum of liquid water.

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Raman Microspectroscopy of Hair: Low‐Frequency Markers of Protein Secondary Structure

Travkina,

Chikishev,

Brandt

2024

Journal of Biophotonics

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Low‐frequency intervals that can be used to study the secondary structure of proteins are determined. Compared are Raman spectra of keratins from unpigmented human hair, measured in two experimental configurations: with excitation radiation coaxial with the hair and perpendicular to it. Based on the polarization sensitivity, the bands peaked at 150 and 221 cm−1 are assigned to vibrations of α‐helical structures. The comparison of Raman spectra of hair fragments with different contents of secondary structure elements shows that the vibrations of β‐structure are manifested in a spectral interval of 270–340 cm−1. The results obtained for a particular object (hair keratin) can be used in the study of the secondary structure of proteins.

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The Extreme Low‐Frequency Raman Spectrum of Liquid Water

Cited by 23 publications

References 19 publications

Investigation of solvation of ammonium salts: A Raman spectroscopy and ab initio study

Investigation of solvation of ammonium salts: A Raman spectroscopy and ab initio study

Hydrogen Bonding and Related Properties in Liquid Water: A Car–Parrinello Molecular Dynamics Simulation Study

Raman Microspectroscopy of Hair: Low‐Frequency Markers of Protein Secondary Structure

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