@article{GhaniOpitzPingeletal.2015,
  author    = {Ghani, Fatemeh and Opitz, Andreas and Pingel, Patrick and Heimel, Georg and Salzmann, Ingo and Frisch, Johannes and Neher, Dieter and Tsami, Argiri and Scherf, Ullrich and Koch, Norbert},
  title     = {Charge Transfer in and Conductivity of Molecularly Doped Thiophene-Based Copolymers},
  series = {Journal of polymer science : B, Polymer physics},
  volume    = {53},
  journal   = {Journal of polymer science : B, Polymer physics},
  number    = {1},
  publisher = {Wiley-Blackwell},
  address   = {Hoboken},
  issn      = {0887-6266},
  doi       = {10.1002/polb.23631},
  pages     = {58 -- 63},
  year      = {2015},
  abstract  = {The electrical conductivity of organic semiconductors can be enhanced by orders of magnitude via doping with strong molecular electron acceptors or donors. Ground-state integer charge transfer and charge-transfer complex formation between organic semiconductors and molecular dopants have been suggested as the microscopic mechanisms causing these profound changes in electrical materials properties. Here, we study charge-transfer interactions between the common molecular p-dopant 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane and a systematic series of thiophene-based copolymers by a combination of spectroscopic techniques and electrical measurements. Subtle variations in chemical structure are seen to significantly impact the nature of the charge-transfer species and the efficiency of the doping process, underlining the need for a more detailed understanding of the microscopic doping mechanism in organic semiconductors to reliably guide targeted chemical design.},
  language  = {en}
}
@article{KleinpeterKoch2015,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Characterization and quantification of quasi-aromaticity by spatial magnetic properties (TSNMRS)},
  series = {Tetrahedron},
  volume    = {71},
  journal   = {Tetrahedron},
  number    = {33},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2015.06.019},
  pages     = {5275 -- 5284},
  year      = {2015},
  abstract  = {The spatial magnetic properties (Through Space NMR Shieldings-TSNMRS) of various types of structures with suggested quasi-aromaticity (a summaring topic: in detail push pull, captodative, chelate, supramolecular aromaticity, etc.) have been computed, are visualized as Isochemical Shielding Surfaces (ICSS) of various size/direction and examined subject to identify and quantify present (partial) aromaticity. While the TSNMRS approach proves really helpful [even in cases of (4n+2) pi-electron cyclic moieties formed via non-covalent polar interactions] quasi-aromaticity suggested for enol forms of 1,3-dicarbonyl compounds via resonance-assisted intramolecular and intermolecular hydrogen bonding cannot be confirmed. (C) 2015 Elsevier Ltd. All rights reserved.},
  language  = {en}
}
@article{KleinpeterKriigerKoch2015,
  author    = {Kleinpeter, Erich and Kriiger, Stefanie and Koch, Andreas},
  title     = {Anisotropy Effect of Three-Membered Rings in H-1 NMR Spectra: Quantification by TSNMRS and Assignment of the Stereochemistry},
  series = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  volume    = {119},
  journal   = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  number    = {18},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1089-5639},
  doi       = {10.1021/acs.jpca.5b03078},
  pages     = {4268 -- 4276},
  year      = {2015},
  abstract  = {The spatial magnetic properties (through Space NAIR shieldings, TSNMRSs) of cyclopropane; of the heteroanalogous oxirane, thiirane, and aziridine; and of various substituted dis-, and tris-cyclic analogues have been computed by the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs) of various size and direction. The TSNMRS values, thus obtained, can be employed to visualize the anisotropy (ring current) effect of I the cyclopropane ring moiety. This approach has been employed to qualify and quantify substituent influences and contributions of appropriate ring heteroatoms O, NH, and S on the anisotropy (ring current) effect of three-mernbered ring moieties, and to assign the stereochemistry of mono-, bis-, and tris cyclic structures containing cyclopropane as a structural element. Characteristic examples are included.},
  language  = {en}
}
@article{KleinpeterMichaelisKoch2015,
  author    = {Kleinpeter, Erich and Michaelis, Marcus and Koch, Andreas},
  title     = {Are para-nitro-pyridine N-oxides quinonoid or benzenoid? An answer given by spatial NICS (TSNMRS)},
  series = {Tetrahedron},
  volume    = {71},
  journal   = {Tetrahedron},
  number    = {15},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2015.02.043},
  pages     = {2273 -- 2279},
  year      = {2015},
  abstract  = {The spatial magnetic properties (Through-Space NMR Shieldings-TSNMRS) of a number of substituted para-nitro-pyridine N-oxides have been computed, visualized as Iso-Chemical-Shielding-Surfaces (ICSS) of various size and direction, and were examined subject to the present quinonoid or benzenoid pi-relectron distribution of the six-membered ring. (C) 2015 Elsevier Ltd. All rights reserved.},
  language  = {en}
}
@article{KolocourisKochKleinpeteretal.2015,
  author    = {Kolocouris, Antonios and Koch, Andreas and Kleinpeter, Erich and Stylianakis, Ioannis},
  title     = {2-Substituted and 2,2-disubstituted adamantane derivatives as models for studying substituent chemical shifts and C-H-ax center dot center dot center dot Y-ax cyclohexane contacts-results from experimental and theoretical NMR spectroscopic chemical shifts and DFT structures},
  series = {Tetrahedron},
  volume    = {71},
  journal   = {Tetrahedron},
  number    = {16},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2015.01.044},
  pages     = {2463 -- 2481},
  year      = {2015},
  abstract  = {The complete H-1 and C-13 NMR chemical shifts assignment for various 2-substituted and 2,2-disubstituted adamantane derivatives 1-38 in CDCl3 solution was realized on the basis of NMR experiments combined with chemical structure information and DFT-GIAO (B3LYP/6-31+G(d,p)-GIAO) calculations of chemical shifts in solution. Substituent-induced C-13 NMR chemical shifts (SCS) are discussed. C-H-ax center dot center dot center dot Y-ax contacts are a textbook prototype of steric hindrance in organic chemistry. The nature of these contacts will be further investigated in this work on basis of new adamantane derivatives, which are substituted at C-2 to provide models for 1,4-C-H-ax center dot center dot center dot Y-ax and 1,5-C-H-ax center dot center dot center dot Y-ax contacts. The B3LYP/6-31+G(d,p) calculations predicted the presence of NBO hyperconjugative attractive interactions between C-H-ax and Y-ax groups along C-H-ax center dot center dot center dot Y-ax contacts. The H-1 NMR signal separation, Delta delta(gamma-CH2), reflects the strength of the H-bonded C-H-ax center dot center dot center dot Y-ax contact. (C) 2015 Elsevier Ltd. All rights reserved.},
  language  = {en}
}