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Can I read Photoenolisation. X.. An ab initio SCF-CI study on EtoBox?
Photoenolisation. X.. An ab initio SCF-CI study by A. Sevin; B. Bigot; M. Pfau is a Chemistry article available to read on EtoBox.
What is Photoenolisation. X.. An ab initio SCF-CI study about?
## Abstract The processes involved in photoenolisations are theoretically simulated by an __ab initio__ SCF‐CI method, using __cis__‐2‐butenal as a prototype structure. The prominent role of the hydroxyl group conformation in the resulting transient (**2a**) is emphasized; its rotation ‘out of the reaction site’ allows the next reaction paths to proceed exothermally. The equilibration of the different types of twisted biradicals in the triplet manifold, which only involves a low energy barrier, is thus possible, populating in quite equal weights the precursors of both __E__‐ and __Z__‐dienols. In the singlet state, the formation of the Z‐isomer is expected to be kinetically dominant. An examination of the role of the substituents suggests that, in related systems, the steric crowding induces important structural relaxation of the dienol geometries.
Who reads Photoenolisation. X.. An ab initio SCF-CI study?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- A. Sevin; B. Bigot; M. Pfau
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Blackwell; Wiley (ISSN 0018-019X)
- Published
- 1979
- Language
- EN
- Field
- Chemistry (Physical Sciences)