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Synthesis and NMR spectra of the syn and anti isomers of substituted cyclobutanes-evidence for steric and spatial hyperconjugative interactions

  • The syn and anti isomers of cis,cis-tricyclo[]dec-3-ene derivatives have been synthesized and their (1)H and (13)C NMR spectra unequivocally analyzed. Both their structures and their (1)H and (13)C NMR chemical shifts were calculated by DFT, the latter two calculations employing the GIAO perturbation method. Additionally, calculated NMR shielding values were partitioned into Lewis and non-Lewis contributions from the bonds and lone pairs involved in the molecules by accompanying NBO and NCS analyses. The differences between the syn and anti isomers were evaluated with respect to steric and spatial hyperconjugation interactions.

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Author:Erich Kleinpeter, Anica Laemmermann, Heiner Kühn
ISSN:0040-4020 (print)
Parent Title (English):Tetrahedron
Place of publication:Oxford
Document Type:Article
Year of first Publication:2011
Year of Completion:2011
Release Date:2017/03/26
Tag:Conformational analysis; DFT calculation; NBO/NCS analysis; NMR; cis,cis-Tricyclo[,6)]dec-3-enes
First Page:2596
Last Page:2604
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert