Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/271010
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Calorimetric, computational (G2(MP2) and G3) and conceptual study of the energetics of the isomeric 1,3- and 1,4-dithianes |
Autor: | Dávalos, J.Z. CSIC ORCID ; Flores, H.; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Juaristi, E.; Ramachandra Shastry, M.C.; Liebman, Joel F. | Palabras clave: | Chemical reactions Energy Enthalpy Redox reactions Sulfur |
Fecha de publicación: | 3-dic-1999 | Editor: | American Chemical Society | Citación: | Journal of Organic Chemistry 64(26): 9328-9336 (1999) | Resumen: | To understand the relative isomeric stabilities of 1,3- and 1,4-diheterocyclohexanes and the ultradiagonal strain energy of thiirane, the enthalpies of formation and sublimation of 1,4-dithiane have been measured. The enthalpy of formation for this compound in the solid state is −69.6 ± 2.3 kJ mol-1, while for the gaseous state, the value is −6.9 ± 2.4 kJ mol. The value for the enthalpy of sublimation is 63.0 ± 0.6 kJ mol-1. Ab initio molecular orbital calculations at the G2(MP2) and at G3 levels were performed, and the calculated enthalpies of formation are compared with the experimental data. | Versión del editor: | http://dx.doi.org/10.1021/jo990726h | URI: | http://hdl.handle.net/10261/271010 | DOI: | 10.1021/jo990726h | Identificadores: | doi: 10.1021/jo990726h issn: 0022-3263 |
Aparece en las colecciones: | (IQF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
41
checked on 08-may-2024
WEB OF SCIENCETM
Citations
39
checked on 29-feb-2024
Page view(s)
41
checked on 07-may-2024
Download(s)
8
checked on 07-may-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.