Activation of Ethane C−H and C−C Bonds by Gas Phase Th+ and U+: A Theoretical Study

Autor:	Nino Russo, E. Di Santo, Maria del Carmen Michelini
Rok vydání:	2009
Předmět:	Exothermic reaction Spin states Chemistry Physical chemistry Dehydrogenation Density functional theory Physical and Theoretical Chemistry Ground state Potential energy Endothermic process Ion
Zdroj:	The Journal of Physical Chemistry A. 113:14699-14705
ISSN:	1520-5215 1089-5639
Popis:	Two different approaches of density functional theory were used to analyze the C-H and C-C bond activation mechanisms during the reaction of bare Th(+) and U(+) ions with ethane. We report a complete exploration of the potential energy surfaces taking into consideration different spin states. According to B3LYP/SDD computations the double dehydrogenation of C(2)H(6) is thermodynamically favorable only in the case of Th(+). It is shown that the overall C-H and C-C bond activation processes are exothermic in the case of Th(+) and endothermic for U(+). In both cases, the C-C insertion transition state barrier exceeds the energy of the ground state reactants, preventing the observation of these species under thermal conditions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b4d0b6050ef449c884b8bb80ab97dd4 https://doi.org/10.1021/jp9048154 Zobrazit plný text záznamu