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

Magneto-infrared spectra of matrix-isolated NiH and NiH2 molecules and theoretical calculations of the lowest electronic states of NiH2

1997 ◽  
Vol 106 (6) ◽  
pp. 2055-2059 ◽  
Author(s):  
S. Li ◽  
R. J. Van Zee ◽  
W. Weltner, Jr. ◽  
M. G. Cory ◽  
M. C. Zerner
Keyword(s):  
Infrared Spectra ◽  
Theoretical Calculations ◽  
Electronic States

Dimerization of Carboxylic Acids:  Reliability of Theoretical Calculations and the Effect of Solvent

1998 ◽  
Vol 102 (12) ◽  
pp. 2269-2276 ◽  
Author(s):  
Carles Colominas ◽  
Jordi Teixidó ◽  
Jose Cemelí ◽  
Francisco J. Luque ◽  
Modesto Orozco
Keyword(s):  
Carboxylic Acids ◽  
Theoretical Calculations ◽  
Effect Of Solvent

Infrared spectra of silver salts to characterize carboxylic acids

1962 ◽  
Vol 39 (12) ◽  
pp. 639 ◽  
Author(s):  
William A. Bonner ◽  
Joseph I. DeGraw
Keyword(s):  
Carboxylic Acids ◽  
Infrared Spectra ◽  
Silver Salts

Near Infrared Spectroscopic Examination of Charred Pine Wood, Bark, Cellulose and Lignin: Implications for the Quantitative Determination of Charcoal in Soils

2007 ◽  
Vol 15 (5) ◽  
pp. 307-315 ◽  
Author(s):  
James B. Reeves ◽  
Gregory W. McCarty ◽  
David W. Rutherford ◽  
Robert L. Wershaw
Keyword(s):  
Carboxylic Acids ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Direct Determination ◽  
Pine Wood ◽  
Oh Groups ◽  
Spectral Changes ◽  
Near Infrared Spectra ◽  
Material Temperature

The objective of this research was to investigate the effect of charring on near infrared spectra of materials likely to be present in forest fires in order to determine the feasibility of determining charred carbon in soils. Four materials (cellulose, lignin, pine bark and pine wood) and char from these materials created by charring for various durations (1 to 168 h) and at various temperatures (200 to 450°C) were studied. Near infrared spectra and measures of acidity (total acids, carboxylic acids, lactones and phenols as determined by titration) were available for 56 different samples (Not all samples charred at all temperatures/durations). Results showed spectral changes that varied with the material, temperature and duration of charring. Examination of spectra and correlation plots indicated that changes in the constituents of the materials in question, such as loss of OH groups in carbohydrates, rather than direct determination of typical products produced by charring, such as carboxylic acids, lactones and phenols, were the basis for the spectral changes. Finally, while the spectral changes resulting from charring appeared to be relatively unique to each material, PLS calibrations for total acids, carboxylic acids, lactones and phenols were successfully created (with R2 of 0.991, 0.943, 0.931 and 0.944, respectively) indicating that there is a sufficient commonality in the changes to develop calibrations without the need for unique calibrations for each specific set of charring conditions (i.e. material, temperature and time of heating).

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