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Título: | Experimental and computational thermochemistry of 2- and 3-thiophenecarboxylic acids |
Autor: | Temprado, Manuel CSIC ORCID; Roux, María Victoria CSIC ; Jiménez Sierra, M. Pilar CSIC ; Dávalos, J.Z. CSIC ORCID ; Notario, Rafael CSIC ORCID | Palabras clave: | Energy Enthalpy Redox reactions Sulfur Thiophenes |
Fecha de publicación: | 22-oct-2002 | Editor: | American Chemical Society | Citación: | The Journal of Physical Chemistry A 106(46): 11173-11180 (2002) | Resumen: | The enthalpies of combustion and sublimation of 2- and 3-thiophenecarboxylic acids were measured and the gas-phase enthalpies of formation at 298.15 K were determined. Standard ab initio molecular orbital calculations at the G2(MP2) and G2 levels were performed, and a theoretical study on molecular and electronic structures of the studied compounds has been carried out. Calculated enthalpies of formation using atomization and isodesmic bond separation reactions are compared with the experimental data. From experimental and theoretical results it seems that 3-thiophenecarboxylic acid is slightly more stable than the 2-isomer. A comparison of substituent effect of the carboxylic group in benzene and thiophene rings has been made. | Versión del editor: | http://dx.doi.org/10.1021/jp020896p | URI: | http://hdl.handle.net/10261/271146 | DOI: | 10.1021/jp020896p | Identificadores: | doi: 10.1021/jp020896p issn: 1089-5639 e-issn: 1520-5215 |
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