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Título: | Experimental and theoretical study of the structures and enthalpies of formation of 3 H -1,3-benzoxazole-2-thione, 3 H -1,3-benzothiazole-2-thione, and their tautomers |
Autor: | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Foces-Foces, Concepción CSIC; Notario, Rafael CSIC ORCID; Parameswar, Archana R.; Demchenko, Alexei V.; Chickos, James S.; Deakyne, Carol A.; Liebman, Joel F. | Palabras clave: | Energy Enthalpy Molecular structure Redox reactions Thiols |
Fecha de publicación: | 2010 | Editor: | American Chemical Society | Citación: | The Journal of Physical Chemistry A 114(21): 6336-6341 (2010) | Resumen: | This paper reports an experimental and theoretical study of the structures and standard (po = 0.1 MPa) molar enthalpies of formation of 3H-1,3-benzoxazole-2-thione and 3H-1,3-benzothiazole-2-thione. The enthalpies of combustion and sublimation were measured by rotary bomb combustion calorimetry and the Knudsen effusion technique, and gas-phase enthalpies of formation values at T = 298.15 K of (42.0 ± 2.7) and (205.5 ± 3.8) kJ·mol−1 for 3H-1,3-benzoxazole-2-thione and 3H-1,3-benzothiazole-2-thione, respectively, were determined. G3-calculated enthalpies of formation are in excellent agreement with the experimental values. The present work discusses the question of tautomerism explicitly for both compounds and compares the energetics of all the related species. A comparison of the theoretical results with the structural data is also reported. | Versión del editor: | http://dx.doi.org/10.1021/jp102126j | URI: | http://hdl.handle.net/10261/271153 | DOI: | 10.1021/jp102126j | Identificadores: | doi: 10.1021/jp102126j issn: 1089-5639 e-issn: 1520-5215 |
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