@article{KleinpeterWernerKoch2013,
  author    = {Kleinpeter, Erich and Werner, Peter and Koch, Andreas},
  title     = {Push-pull allenes-conjugation, (anti)aromaticity and quantification of the push-pull character},
  series = {Tetrahedron},
  volume    = {69},
  journal   = {Tetrahedron},
  number    = {11},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2013.01.027},
  pages     = {2436 -- 2445},
  year      = {2013},
  abstract  = {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.},
  language  = {en}
}