NDLI: Enthalpies of formation of four isoxazole derivatives in the solid and gas phases: application to the study of chemical equilibria

Content Provider	Springer Nature Link
Author	Perdomo, Gastón Flores, Hec tario, Rafael Camarillo, E. Adriana Amador, M. Patricia
Copyright Year	2017
Abstract	Calorimetry provides an accurate and reliable method to determine the enthalpies of formation of organic molecules in the gas phase. From the experimental formation enthalpies and the absolute entropies, obtained by theoretical calculations, it is possible to perform Gibbs energy calculations. This thermodynamic function is widely used to describe various thermodynamic processes, such as chemical equilibrium, and allows the calculation of equilibrium constants. The specific standard combustion energies of 3,5-dimethylisoxazole-4-carboxylic acid, 5-methylisoxazole-3-carboxylic acid, 5-amino-3-methylisoxazole, and 3-amino-5-methylisoxazole were determined by using a combustion calorimeter. The sublimation enthalpies of the compounds were determined by means of the Knudsen effusion technique. From these values, the molar standard enthalpy of formation in gaseous phase of each compound was calculated. Theoretical calculations at the G3 and G4 levels were performed, and a study of the molecular and electronic structure of these compounds was carried out. The calculated enthalpies of formation are in very good agreement with the experimental values. From both the experimental and theoretical results, five gas phase chemical equilibria were studied: one of isomerization, two of CO$_{2}$ loss, and two of NH$_{3}$ loss. The equilibrium constants for each process were calculated, which allow prediction of the direction of the chemical process from a thermodynamic viewpoint.
Starting Page	1111
Ending Page	1123
Page Count	13
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	28
Issue Number	4
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2017-02-08
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Isoxazole derivatives Combustion energy Gas formation enthalpy G3 G4 theoretical calculations Equilibrium constants Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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