@article{KleinpeterKoch2012,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Spatial magnetic properties subject to lone pair and pi electron delocalization in benzenoid and quinoid structures are quinoid tautomers really nonaromatic?},
  series = {Arkivoc : free online journal of organic chemistry},
  journal   = {Arkivoc : free online journal of organic chemistry},
  publisher = {ARKAT},
  address   = {Gainesville},
  issn      = {1551-7004},
  pages     = {94 -- 108},
  year      = {2012},
  abstract  = {The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of benzenoid and quinoid tautomeric structures such as benzodifurantrione and phenazine-type molecules have been calculated using the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept of Paul von Rague Schleyer and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. The TSNMRS values were employed to quantify and visualize the partial aromaticity of the studied compounds. In the case of the surprisingly more stable quinoid tautomers, the aromaticity-synonymous with stability due to the conjugation of p electrons and lone pairs-was not found to be particularly reduced.},
  language  = {en}
}
@article{BaranacStojanovicKochKleinpeter2012,
  author    = {Baranac-Stojanovic, Marija and Koch, Andreas and Kleinpeter, Erich},
  title     = {Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine},
  series = {ChemPhysChem : a European journal of chemical physics and physical chemistry},
  volume    = {13},
  journal   = {ChemPhysChem : a European journal of chemical physics and physical chemistry},
  number    = {17},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1439-4235},
  doi       = {10.1002/cphc.201200732},
  pages     = {3803 -- 3811},
  year      = {2012},
  abstract  = {On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.},
  language  = {en}
}