INFRARED SPECTRUM OF THE H3O+ ION IN AQUEOUS SOLUTIONS

1957 ◽  
Vol 35 (10) ◽  
pp. 1195-1204 ◽  
Author(s):  
Michael Falk ◽  
Paul A. Giguère
Keyword(s):  
Infrared Spectrum ◽  
Aqueous Solutions ◽  
Air Temperature ◽  
Heavy Water ◽  
Infrared Spectra ◽  
Average Life ◽  
Hydronium Ions ◽  
Ion Cooling ◽  
Mineral Acids ◽  
Strong Acids

The absorption spectra at 25 °C. of aqueous solutions of mineral acids (HCl, HBr, HNO3, HClO4, H2SO4, H3PO4) and of some of their acid salts in various concentrations were measured in the infrared from 2 to 25 µ. In all cases three broad bands were present at 1205, 1750, and 2900 cm.−1 arising from the H3O+ ion. Cooling the samples, and even supercooling them down to liquid air temperature, produced no major changes in the spectra. The bands of the D3O+ ion were also found at 960, 1400, and 2170 cm.−1 in solutions of DCl in heavy water. Thus, the existence of discrete hydronium ions in the liquid state, with average life longer than 10−13 second, is confirmed. Infrared spectra provide a means of estimating the extent of ionization of strong acids in solution.

scholarly journals ON THE INFRARED ABSORPTION OF WATER AND HEAVY WATER IN CONDENSED STATES

1956 ◽  
Vol 34 (6) ◽  
pp. 798-808 ◽  
Author(s):  
Paul A. Giguère ◽  
K. B. Harvey
Keyword(s):  
Thin Films ◽  
Absorption Band ◽  
Water Molecule ◽  
Air Temperature ◽  
Heavy Water ◽  
Infrared Spectra ◽  
Infrared Absorption ◽  
Silver Chloride ◽  
Strong Absorption Band ◽  
Librational Mode

The infrared spectra (from 2 to 30 μ) of thin films of H2O and D2O were measured at various temperatures between 20 ° and −180 °C. A strong absorption band due to the librational mode of the water molecule has its maximum around 710 cm.−1 in the liquid. In ice it is shifted to 800 cm.−1 at −15 °C. and 850 cm.−1 at −170 °C. The corresponding D2O bands show the normal isotope shift. Thin films of water pressed between silver chloride plates could not be crystallized even at liquid air temperature as confirmed by their spectra, which were almost identical with those of the liquid.

Near Infrared Spectra of Water in Aqueous Solutions of Organic Salts. A Solvation Study of Bu4NBr, , and

1971 ◽  
Vol 49 (12) ◽  
pp. 2008-2013 ◽  
Author(s):  
C. Jolicoeur ◽  
Nguyen Dinh The ◽  
A. Cabana
Keyword(s):  
Infrared Spectrum ◽  
Aqueous Solutions ◽  
Infrared Spectra ◽  
Near Infrared ◽  
The Other ◽  
Simple Analysis ◽  
Organic Salts ◽  
Solvent Interactions ◽  
Near Infrared Spectra ◽  
Qualitative Similarity

The near-infrared spectrum of water at various temperatures and in aqueous solutions of Bu4NBr, [Formula: see text], and [Formula: see text] is studied in the region 0.8–1.2 µ. The spectra are recorded differentially with respect to water by varying the cell lengths as to take into account density changes or the volume occupied by the solutes. A simple analysis of these spectra illustrates the qualitative similarity between the effects of the Bu4N+ ion and that of a temperature decrement on the spectrum of water. On the other hand striking differences are observed in the differential spectra obtained with Bu4NBr and the phenyl substituted: salts. Further differences are exhibited in the relative solute-solvent interactions of [Formula: see text] and [Formula: see text].

scholarly journals Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be6B11− Fluxional Cluster

Materials ◽  
2020 ◽  
Vol 14 (1) ◽  
pp. 112
Author(s):  
Carlos Emiliano Buelna-Garcia ◽  
José Luis Cabellos ◽  
Jesus Manuel Quiroz-Castillo ◽  
Gerardo Martinez-Guajardo ◽  
Cesar Castillo-Quevedo ◽  
...  
Keyword(s):  
Free Energy ◽  
Infrared Spectrum ◽  
Infrared Spectra ◽  
Thermal Effects ◽  
Global Minimum ◽  
Energy Surface ◽  
Weighted Sums ◽  
Free Energy Surface ◽  
Temperature Dependent ◽  
Relative Population

The starting point to understanding cluster properties is the putative global minimum and all the nearby local energy minima; however, locating them is computationally expensive and difficult. The relative populations and spectroscopic properties that are a function of temperature can be approximately computed by employing statistical thermodynamics. Here, we investigate entropy-driven isomers distribution on Be6B11− clusters and the effect of temperature on their infrared spectroscopy and relative populations. We identify the vibration modes possessed by the cluster that significantly contribute to the zero-point energy. A couple of steps are considered for computing the temperature-dependent relative population: First, using a genetic algorithm coupled to density functional theory, we performed an extensive and systematic exploration of the potential/free energy surface of Be6B11− clusters to locate the putative global minimum and elucidate the low-energy structures. Second, the relative populations’ temperature effects are determined by considering the thermodynamic properties and Boltzmann factors. The temperature-dependent relative populations show that the entropies and temperature are essential for determining the global minimum. We compute the temperature-dependent total infrared spectra employing the Boltzmann factor weighted sums of each isomer’s infrared spectrum and find that at finite temperature, the total infrared spectrum is composed of an admixture of infrared spectra that corresponds to the spectra of the lowest-energy structure and its isomers located at higher energies. The methodology and results describe the thermal effects in the relative population and the infrared spectra.

scholarly journals Infrared Spectra and Protein Conformations in Aqueous Solutions

1967 ◽  
Vol 242 (23) ◽  
pp. 5467-5473
Author(s):  
Serge N. Timasheff ◽  
H. Susi ◽  
Linda Stevens
Keyword(s):  
Aqueous Solutions ◽  
Infrared Spectra ◽  
Protein Conformations

The Dissolution of Vanadium Pentoxide in Aqueous Solutions of Oxalic and Mineral Acids

1999 ◽  
Vol 209 (1) ◽  
pp. 207-214 ◽  
Author(s):  
Vivianne I.E. Bruyère ◽  
Pedro J. Morando ◽  
Miguel A. Blesa
Keyword(s):  
Aqueous Solutions ◽  
Vanadium Pentoxide ◽  
Mineral Acids

Interpolation and Extrapolation of Infrared Spectra of Binary Ionic Aqueous Solutions

1999 ◽  
Vol 53 (12) ◽  
pp. 1601-1609 ◽  
Author(s):  
Jean-Joseph Max ◽  
Camille Chapados
Keyword(s):  
Aqueous Solutions ◽  
Infrared Spectra

SYNTHESIS OF N-SUBSTITUTED DIISOPROPANOLAMINES, THEIR SEBACATE POLYESTERS AND POLYURETHANE ELASTOMERS

1958 ◽  
Vol 36 (10) ◽  
pp. 1405-1409 ◽  
Author(s):  
Jean L. Boivin
Keyword(s):  
Aqueous Solutions ◽  
Infrared Absorption ◽  
Propylene Oxide ◽  
Sebacic Acid ◽  
Ionization Constants ◽  
Polyurethane Elastomers ◽  
Molecular Weights ◽  
Slight Excess ◽  
Infrared Absorption Spectra ◽  
Strong Acids

Several N-substituted diisopropanolamines were prepared by reacting aqueous solutions of amines with excess propylene oxide at ordinary pressure but higher N-substituted diisopropanolamines had to be prepared in an autoclave at 200 °C. The ionization constants of these bases were measured and recorded as pKa values. Their infrared absorption spectra gave bands common to all diisopropanolamines mainly at 3.04, 7.14, 7.55, 7.85, 9.45, 10.6, and 11.95 microns. Their condensation with sebacic acid gave the corresponding polyesters, which were soluble in strong acids and had molecular weights of about 1500. The hydroxyl-terminated polyesters were cured with a slight excess of 2,4-tolylene diisocyanate at 100 °C for 2 days to yield elastomers of brittle temperatures in the region of −50 °C.

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