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Push-pull allenes-conjugation, (anti)aromaticity and quantification of the push-pull character

  • Structures, H-1/C-13 chemical shifts, and pi electron distribution/conjugation of an experimentally available and theoretically completed set of push-pull allenes Acc(2)C=C=CDon(2) (Acc=F, CHO, CF3, C N; Don=t-Bu, OMe, OEt, SMe, SEt, NCH2R) have been computed at the OFT level of theory. Both orthogonal linear and orthogonal bent structures have been obtained. In the latter case the push-pull character could be quantified by the quotient method. The C-13 chemical shift of the central allene carbon atom C-2 and chemical shift differences Delta delta(C-1, C-2) and Delta delta(C-2, C-3) of allene carbon atoms proved to be a quantitative alternative. TSNMRS of ring-closed push-pull allenes have been computed in addition and were employed to identify polar, carbene-like and carbone-like canonical structures of these molecules.

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Metadaten
Author details:Erich KleinpeterORCiDGND, Peter Werner, Andreas KochORCiDGND
DOI:https://doi.org/10.1016/j.tet.2013.01.027
ISSN:0040-4020
Title of parent work (English):Tetrahedron
Publisher:Elsevier
Place of publishing:Oxford
Publication type:Article
Language:English
Year of first publication:2013
Publication year:2013
Release date:2017/03/26
Tag:Aromaticity; C-13 NMR spectroscopy; ICSS; Push-pull allenes; Push-pull character; Quotient method; TSNMRS
Volume:69
Issue:11
Number of pages:10
First page:2436
Last Page:2445
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer review:Referiert
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