Derivative analysis of Raman spectra of liquid water in the OH (D) stretching region
TL;DR: In this paper, second derivative analysis of Raman spectra of H2O, D2O and HOD in liquid phase at room temperature for parallel and perpendicular polarized modes in the O�H and OD stretching regions is reported.
About: This article is published in Journal of Molecular Structure.The article was published on 1987-05-01. It has received 5 citations till now. The article focuses on the topics: Raman spectroscopy & Hydrogen bond.
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TL;DR: In this article, a high-temperature, high-pressure optical cell has been developed for the study of aqueous solutions by Raman spectroscopy, which has a sample volume of < 1 ml and utilizes diamond or sapphire windows set at 90° to one-another.
121 citations
TL;DR: In this paper, the effect of hydrogen carbonate (HCO 3 − ) and cations (Na +, K + ) solvated in water were revisited according to high spectrally resolved Raman measurements.
18 citations
TL;DR: A general model of the liquid water structure consistent with its physical, chemical, structural, and also biological properties has not been described in the literature so far as mentioned in this paper, and therefore, different structure models of liquid water have been taken into account in relation to its OH stretching Raman modes.
9 citations
TL;DR: In this paper, it was suggested that the Raman spectrum for water can be explained on the basis of the presence of free and hydrogen-bonded OH bonds.
2 citations
01 Jan 1993
TL;DR: The role of water in life processes is very important but very complex too depending on the structure of liquid water and on the particular physical and chemical properties of this hydride, and also on the interactions between water and biological molecules.
Abstract: The role of water in life processes is very important but very complex too depending on the structure of liquid water and on the particular physical and chemical properties of this hydride, and also on the interactions between water and biological molecules (hydration water, water interacting with acids and bases, perturbations induced on water by Van der Waals associations, surface-modified water, etc.). In this work the H-bond interactions of liquid water alone, adsorbed on surfaces and in biological systems will be particularly developed putting emphasis on the correlations between the strength of the interactions and the biological role. In some cases the results obtained by infrared and Raman vibrational spectroscopy will be referred.
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17,427 citations
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01 Sep 1982
TL;DR: A Unified View of Raman, Resonance Raman and Fluorescence Spectroscopy (and their Analogues in Two-Photon Absorption) Magnetic Raman Optical Acitivity as mentioned in this paper The resonance Raman Effect and Depolarization in Vibrational Raman Scattering Low Frequency Depolarized Light Scattering from Liquids and Solutions
Abstract: Infrared Spectroscopy of the Electrode-Electrolyte Solution Interface Infrared Spectral Studies of DNA Conformations Vibrational Analysis of the Retinal Isomers A Unified View of Raman, Resonance Raman and Fluorescence Spectroscopy (and their Analogues in Two-Photon Absorption) Magnetic Raman Optical Acitivity The Resonance Raman Effect and Depolarization in Vibrational Raman Scattering Low Frequency Depolarized Light Scattering from Liquids and Solutions.
1,233 citations
TL;DR: In this paper, the integrated Raman intensities of the spectral contour arising from the intermolecular librational motions of pure water have been obtained in the temperature range of ∼10°-95°C.
Abstract: Integrated Raman intensities of the spectral contour arising from the intermolecular librational motions of pure water have been obtained in the temperature range of ∼10°—95°C. In addition, integrated intensities of nearly symmetric librational components centered near ∼475 and ∼710 cm−1 were obtained from manual contour analysis according to two components. However, contour analysis was also accomplished by means of a special‐purpose analog computer, and three Gaussian librational components having average frequencies of 439, 538, and 717 cm−1 were thus revealed. The total contour intensity, the manually determined component intensities, and the Gaussian component intensities were found to have the same temperature dependence, and that dependence was found to be in excellent quantitative agreement with the previously reported temperature dependence of the hydrogen‐bond‐stretching intensity [J. Chem. Phys. 44, 1546 (1966)]. Integrated Raman intensities of pure water were also obtained in the temperature range of 10°—90°C for the intramolecular valence and deformation contours in the spectral region of ∼2800–3900 cm−1, and near 1645 cm−1, respectively. The integrated intensity of the deformation contour was found to be nearly independent of temperature, but the total integrated intensity of the intramolecular valence contour was found to decrease with increasing temperature. However, heights of the high‐frequency portion of the intramolecular valence contour were observed to increase, whereas heights of the low‐frequency portion were observed to decrease at nearly the same rate, with increasing temperature. An isosbestic point was also found at approximately 3460 cm−1. Further, computeranalysis revealed the existence of four Gaussian components having opposite temperature dependences in pairs—two intense valence components at ∼3247 and ∼3435 cm−1 were found to decrease in intensity with increasing temperature, and two weak components at ∼3535 and ∼3622 cm−1 were found to increase in intensity. Computeranalysis of infrared absorbance spectra also revealed four Gaussian components at approximately 3240, 3435, 3540, and 3620 cm−1. The quantitative agreements involving temperature dependences of the intermolecular hydrogen‐bond‐stretching and librational intensities, as well as the intramolecular valence data, would appear to preclude models of water structure involving consecutive hydrogen‐bond breakage. Continuum models of water structure are also precluded by the inter‐ and intramolecular intensity dependences, and particularly by the isosbestic point in the intramolecular valence region, but a model involving an equilibrium between two forms of water is consistent with all of the data. The two forms refer to water molecules which have or have not surmounted a barrier arising from a partially covalent hydrogen‐bond potential of C 2v symmetry, and they may be described as nonhydrogen‐bonded monomeric water, and as lattice water, respectively. Polarized argon‐ion‐laser—Raman spectra were also obtained in the intermolecular frequency region of the water spectrum, and the depolarization ratios of the intermolecular Raman bands were found to be in complete agreement with predictions from intermolecular C 2v symmetry. Studies of the intramolecular valence region were also made with polarized mercury excitation, and the spectra were analyzed by the analog method. Short‐lived CS intramolecular perturbations were indicated by the observed depolarization ratios of the four Gaussian valence components. Accordingly, CS intramolecular valence perturbations occur in the lattice water, as well as in the nonhydrogen‐bonded water, but the perturbations are of little importance on the intermolecular time scale.
480 citations
BP1
TL;DR: In this paper, a review of the various factors involved in curve fitting of vibrational band systems is presented, with particular reference to vibrational bands, and other types of overlapping band systems encountered in analytical work are considered in less detail.
Abstract: There is an increasing awareness that the separation of over-lapping bands by the mathematical technique of curve fitting offers many pitfalls and should not be undertaken lightly. This review discusses critically the various factors involved, with particular reference to vibrational band systems; other types of overlapping band systems encountered in analytical work are considered in less detail. Five parameters are involved: the number of component bands, their positions, shapes and widths, and the form of the baseline. Curve fitting, by a least squares optimization method to a suitable goodness of fit criterion, is considerably facilitated if approximate values for some of the parameters are known at the outset. The methods available for peak finding are discussed and, although not free from problems, are reasonably effective. Similarly, band shapes can usually be defined semiquantitatively. However, it is seldom possible to obtain prior information on band widths; these should be determined during the curve fitting calculations. Although statistical goodness of fit criteria are available they should be used in conjunction with a visual plot, to locate any regions of poor fit. Furthermore, the overriding consideration must always be that the computer fit is plausible in terms of acceptable chemical species for the system being examined.
355 citations
325 citations