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Can I read Rearrangement and dissociative processes in the [C3H6O]+. potential energy surface. Radical cations with the CCCO frame: a model system on EtoBox?
Rearrangement and dissociative processes in the [C3H6O]+. potential energy surface. Radical cations with the CCCO frame: a model system by G. Bouchoux; A. Luna; J. Tortajada is a Chemistry article available to read on EtoBox.
What is Rearrangement and dissociative processes in the [C3H6O]+. potential energy surface. Radical cations with the CCCO frame: a model system about?
The complete potential energy profile associated with the isomerization of ionized enol, [CH3CHCHOH] +, 1; distonic ion, [CH2CH2CHOH] +, 2; ionized propanal, [CH3CH2CHO] +, 3; ionized allyl alcohol, [CH2CHCH2OH] +, 4; and their dissociation into C2H5CO + + H, 5 has been constructed by means of molecular orbital calculations at the MP2/6-311 + G\*\*//MP2/6-31 G\* + ZPE level. Investigated reactions were: 1,2-, 1,3-and 1,4-hydrogen migrations, 1,2-HCOH migration 2 ~ 2' and the sigmatropie 1,3-OH shift, 4 ~ 4'. It is found that the energy-determining step of the overall process 1 --. 2---, 3 ---\* 5 is the 1,4-hydrogen atom migration 2 ---\* 3. Another illustration of the key role played by the distonic species 2 is provided by the calculation of a very low critical energy for its degenerate isomerization 2 ~-2'. A rationalization of the experimental findings concerning the dissociation energetics and the metastable dissociations of 1-4 is given by RRKM calculations on the ab initio potential energy surface.
Who reads Rearrangement and dissociative processes in the [C3H6O]+. potential energy surface. Radical cations with the CCCO frame: a model system?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- G. Bouchoux; A. Luna; J. Tortajada
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0168-1176)
- Published
- 1997
- Language
- EN
- Field
- Chemistry (Physical Sciences)