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Transition structures and energetics for the Cope rearrangement of cis-1,2-divinylcyclobutane: an ab initio study
Date
2003-05-05
Author
Zora, Metin
Özkan, İlker
Metadata
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Transition structures and energetics for the Cope rearrangements of cis-1,2-divinylcyclobutane, obtained by RHF/6-31G* and MP2(full)/6-31G*//RHF/6-31G* calculations, are reported. Three transition structures (endo-boatlike, chairlike and exo-boatlike) have been located, giving rise to formation of cis,cis-, cis,trans- and trans,trans- 1,5-cyclooctadienes, respectively. cis-1,2-divinylcyclobutane rearranges via an endo-boatlike transition structure and yields the corresponding cis,cis product with higher exothermicity. Formation of severely strained cis,trans- and trans,trans-1,5-cyclooctadienes from this rearrangement is also discussed.
Subject Keywords
Divinylcyclobutane
,
Moller-Plesset
,
1,5-cyclooctadiene
,
Cope rearrangement
,
Pericyclic
,
Ab initio
,
Hartree-Fock
URI
https://hdl.handle.net/11511/31133
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(03)00073-3
Collections
Graduate School of Natural and Applied Sciences, Article
Citation Formats
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BibTeX
M. Zora and İ. Özkan, “Transition structures and energetics for the Cope rearrangement of cis-1,2-divinylcyclobutane: an ab initio study,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, vol. 625, pp. 251–256, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31133.