MOLECULAR INTERACTIONS: I. INFRARED SPECTRA OF SOME CARBOXYLIC ACIDS IN CARBON TETRACHLORIDE AND BENZENE SOLUTIONS

1961 ◽  
Vol 39 (8) ◽  
pp. 1625-1632 ◽  
Author(s):  
F. E. Murray ◽  
S. Sundaram
Keyword(s):  
Carbon Tetrachloride ◽  
Carboxylic Acids ◽  
Molecular Interactions ◽  
Infrared Spectra ◽  
Molecular Species ◽  
Cooh Group ◽  
Vibrational Modes ◽  
Salicylic Acids

Infrared spectra of benzoic, o-chlorobenzoic, and salicylic acids in the range 700 to 3800 cm−1 have been studied. Measurements have been made on the three acids in carbon tetrachloride and benzene solutions, at a number of concentrations in each case. The results are interpreted in terms of the molecular species present in each solution and the effect of the solvents on these species. Assignments have been made of the observed bands to the various vibrational modes characteristic of the COOH group.

Infrared spectra of aqueous sodium benzoates and salicylates in the carboxyl-stretching region: chelation in aqueous sodium salicylates

1969 ◽  
Vol 47 (24) ◽  
pp. 4577-4588 ◽  
Author(s):  
G. E. Dunn ◽  
R. S. McDonald
Keyword(s):  
Salicylic Acid ◽  
Carbon Tetrachloride ◽  
Infrared Spectra ◽  
Aromatic Compounds ◽  
Deuterium Oxide ◽  
Substituent Effects ◽  
Good Evidence ◽  
Frequency Region ◽  
Aqueous Sodium ◽  
Substituent Constants

Infrared spectra in the frequency region 1300–1760 cm−1 are reported for 41 substituted sodium benzoates and 10 substituted sodium salicylates in deuterium oxide solution, and for 9 substituted salicylic acids in chloroform and carbon tetrachloride solutions. Carboxylate stretching frequencies of benzoates and salicylates correlate poorly with substituent constants, but the asymmetric frequencies of benzoates and salicylates correlate well with each other, and the asymmetric frequencies of benzoates correlate well with the asymmetric frequencies of the corresponding nitrobenzenes. It is suggested that, among substituted aromatic compounds, group vibrations which couple with the ring vibrations may correlate well with similar vibrations of other groups, but not with coupled vibrations of different symmetry, uncoupled vibrations, or substituent constants. Chelation in chloroform solutions of salicylic acid dimers can be detected by its influence on substituent effects, but infrared spectra provide no good evidence for chelation in aqueous sodium salicylates.

Molecular interactions in mixtures of carboxylic acids with amines. 1. Melting curves and viscosities

1981 ◽  
Vol 85 (17) ◽  
pp. 2520-2524 ◽  
Author(s):  
Friedrich Kohler ◽  
H. Atrops ◽  
H. Kalali ◽  
E. Liebermann ◽  
Emmerich Wilhelm ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Molecular Interactions ◽  
Melting Curves

Hydration of Simple Carboxylic Acids from Infrared Spectra of HDO and Theoretical Calculations

2011 ◽  
Vol 115 (16) ◽  
pp. 4834-4842 ◽  
Author(s):  
Maciej Śmiechowski ◽  
Emilia Gojło ◽  
Janusz Stangret
Keyword(s):  
Carboxylic Acids ◽  
Infrared Spectra ◽  
Theoretical Calculations

scholarly journals THE USE OF INFRARED SPECTROPHOTOMETRY FOR THE ESTIMATION OF SMALL QUANTITIES OF SOME HALOGENATED HYDROCARBONS

1953 ◽  
Vol 31 (4) ◽  
pp. 328-337 ◽  
Author(s):  
L. Breitman ◽  
E. W. R. Steacie
Keyword(s):  
Quantitative Analysis ◽  
Carbon Tetrachloride ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Methyl Chloride ◽  
Ternary Mixtures ◽  
Halogenated Hydrocarbons ◽  
Infrared Spectrophotometry ◽  
Absorption Bands ◽  
Binary And Ternary Mixtures

The infrared spectra of chloral, carbon tetrachloride, and chloroform have been determined between 1500 and 650 cm.−1 over a range of pressures in the gas phase. Absorption bands suitable for the quantitative analysis of binary and ternary mixtures of the components have been selected and their peak intensities shown to obey Beer's Law over the range of pressures studied. Ternary mixtures have been analyzed from the spectra with an accuracy of about 20%.The spectra of dichloromethane and methyl chloride have also been measured under comparable conditions.

Identification of the Vibrational Modes in the Far-Infrared Spectra of Ruthenium Carbonyl Clusters and the Effect of Gold Substitution

2014 ◽  
Vol 53 (9) ◽  
pp. 4340-4349 ◽  
Author(s):  
Trystan Bennett ◽  
Rohul H. Adnan ◽  
Jason F. Alvino ◽  
Vladimir Golovko ◽  
Gunther G. Andersson ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Far Infrared ◽  
Vibrational Modes ◽  
Carbonyl Clusters ◽  
Ruthenium Carbonyl ◽  
Ruthenium Carbonyl Clusters ◽  
Far Infrared Spectra

ChemInform Abstract: MOLECULAR INTERACTIONS IN MIXTURES OF CARBOXYLIC ACIDS WITH AMINES. 1. MELTING CURVES AND VISCOSITIES

1981 ◽  
Vol 12 (48) ◽  
Author(s):  
F. KOHLER ◽  
H. ATROPS ◽  
H. KALALI ◽  
E. LIEBERMANN ◽  
E. WILHELM ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Molecular Interactions ◽  
Melting Curves

scholarly journals Analysis of functional groups in atmospheric aerosols by infrared spectroscopy: sparse methods for statistical selection of relevant absorption bands

2016 ◽  
Vol 9 (7) ◽  
pp. 3429-3454 ◽  
Author(s):  
Satoshi Takahama ◽  
Giulia Ruggeri ◽  
Ann M. Dillner
Keyword(s):  
Infrared Spectra ◽  
Atmospheric Aerosols ◽  
Quantitative Prediction ◽  
Calibration Model ◽  
Vibrational Modes ◽  
Aerosol Composition ◽  
Absorption Bands ◽  
Calibration Models ◽  
Ft Ir ◽  
Selection Of

Abstract. Various vibrational modes present in molecular mixtures of laboratory and atmospheric aerosols give rise to complex Fourier transform infrared (FT-IR) absorption spectra. Such spectra can be chemically informative, but they often require sophisticated algorithms for quantitative characterization of aerosol composition. Naïve statistical calibration models developed for quantification employ the full suite of wavenumbers available from a set of spectra, leading to loss of mechanistic interpretation between chemical composition and the resulting changes in absorption patterns that underpin their predictive capability. Using sparse representations of the same set of spectra, alternative calibration models can be built in which only a select group of absorption bands are used to make quantitative prediction of various aerosol properties. Such models are desirable as they allow us to relate predicted properties to their underlying molecular structure. In this work, we present an evaluation of four algorithms for achieving sparsity in FT-IR spectroscopy calibration models. Sparse calibration models exclude unnecessary wavenumbers from infrared spectra during the model building process, permitting identification and evaluation of the most relevant vibrational modes of molecules in complex aerosol mixtures required to make quantitative predictions of various measures of aerosol composition. We study two types of models: one which predicts alcohol COH, carboxylic COH, alkane CH, and carbonyl CO functional group (FG) abundances in ambient samples based on laboratory calibration standards and another which predicts thermal optical reflectance (TOR) organic carbon (OC) and elemental carbon (EC) mass in new ambient samples by direct calibration of infrared spectra to a set of ambient samples reserved for calibration. We describe the development and selection of each calibration model and evaluate the effect of sparsity on prediction performance. Finally, we ascribe interpretation to absorption bands used in quantitative prediction of FGs and TOR OC and EC concentrations.

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