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Thermochemistry of 2- and 3-thiopheneacetic acids: calorimetric and computational study
Authors:Temprado Manuel  Roux María Victoria  Jiménez Pilar  Foces-Foces Concepción  Notario Rafael
Affiliation:Instituto de Química Física Rocasolano, CSIC, Serrano 119, 28006 Madrid, Spain.
Abstract:The enthalpies of formation in the condensed and gas states, Delta f H m degrees (cd) and Delta f H m degrees (g), of 2- and 3-thiopheneacetic acids were derived from their respective enthalpies of combustion in oxygen, measured by a rotating bomb calorimeter, and the variation of vapor pressure with temperature determined by the Knudsen effusion technique. Theoretical calculations at the G3 level were performed, and a study on molecular and electronic structure of the compounds has been carried out. Calculated Delta f H m degrees (g) values using atomization and isodesmic reactions are compared with the experimental data. Experimental and theoretical results show that the 3-thiopheneacetic acid is thermodynamically more stable than the 2-isomer.
Keywords:
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