@article{KleinpeterKoch2019,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Benzyne - an acetylene- or cumulene-like electronic structure?},
  series = {Tetrahedron},
  volume    = {75},
  journal   = {Tetrahedron},
  number    = {33},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2019.07.011},
  pages     = {4663 -- 4668},
  year      = {2019},
  abstract  = {The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of benzyne 1 and analogues (benzene 2, 1,2,3-cyclohexatriene 3, cyclohexen-3-yne 4, cyclohexen-4-yne 5, cyclohexyne 6) have been calculated using the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. The TSNMRS values could be employed to compare the diatropic ring current effects of benzene and benzyne, and, when compared with the spatial magnetic properties of the analogues, to answer the question whether the benzyne electronic structure is more acetylene- or cumulene-like, supported by structural data and delta(C-13)/ppm values. (C) 2019 Published by Elsevier Ltd.},
  language  = {en}
}