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Theoretical investigation of the reactivity in the C–F bond activation of CH3F by Lu+ in the gas phase
- Source :
-
Chemical Physics Letters . Nov2006, Vol. 431 Issue 4-6, p223-226. 4p. - Publication Year :
- 2006
-
Abstract
- Abstract: The reaction of Lu+ with CH3F, which was selected as a representative system of the activation of C–F bond in fluorohydrocarbons by late lanthanide cations, has been examined using density functional theory (DFT). The potential energy surfaces (PESs) of [Lu, C, H3, F]+ were explored in detail in both singlet and triplet electronic states. The electron-transfer reactivity of the reaction was analyzed using the two-state model, and a strongly avoided crossing behaviour on the transition state (TS) area was shown. The theoretical results can act as a guide to further theoretical and experimental researches. [Copyright &y& Elsevier]
- Subjects :
- *CATIONS
*DENSITY functionals
*QUANTUM chemistry
*PARTICLES (Nuclear physics)
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 431
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 23051263
- Full Text :
- https://doi.org/10.1016/j.cplett.2006.09.056