Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/166112
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | The thermodynamic stability of adamantylideneadamantane and its proton- and electron-exchanges. Comparison with simple alkenes |
Autor: | Abboud, José Luis M. CSIC; Alkorta, Ibon CSIC ORCID ; Dávalos, J.Z. CSIC ORCID ; Koppel, I.A.; Koppel, I.; Lenoir, D.; Martínez, S.; Mishima, M. | Fecha de publicación: | 2016 | Editor: | Chemical Society of Japan | Citación: | Bulletin of the Chemical Society of Japan 89: 762- 769 (2016) | Resumen: | We report herein the results of an experimental and computational study of adamantylideneadamantane (1) and a variety of substituted ethylenic hydrocarbons. The standard enthalpy of formation in the gas phase as well as the gas-phase basicity (GA) of 1 were experimentally determined for the first time, respectively by calorimetric techniques and FT-ICR spectrometry. In parallel, computational studies at the MP2/ 6-311+G(d,p), G3(MP2), and G3 levels were performed on the neutral (1) and protonated (1H ). The agreement with experimental results was very good. The structures of 1 and1H+ were subject to treatment by >Atoms in Molecules> in order to assess the characteristics of the closest H£H interactions involving both adamantane moieties. Also, the secondorder perturbation analysis within the Natural Bond Orbital Theory methodology shows four degenerate charge-transfer interactions between the ó C?H bond of one of the adamantyl subunits towards the ó∗ C?H of the other adamantyl subunit. The standard enthalpies of formation of new adamantyl compounds were obtained using our experimental data. The computational study of a variety of ethylenic compounds including cyclohexylidenecyclohexane and several alkyl-substituted ethylenes using isodesmic and homodesmotic reactions was carried out. This study was extended to their proton affinities and gas-phase basicities. | URI: | http://hdl.handle.net/10261/166112 | DOI: | 10.1246/bcsj.20160026 | Identificadores: | doi: 10.1246/bcsj.20160026 issn: 1348-0634 |
Aparece en las colecciones: | (IQM) Artículos (IQF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
bcsj.20160026.pdf | 1,82 MB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
4
checked on 29-mar-2024
WEB OF SCIENCETM
Citations
5
checked on 26-feb-2024
Page view(s)
239
checked on 23-abr-2024
Download(s)
321
checked on 23-abr-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.