@article{ThomasKleinpeter1995,
  author    = {Thomas, Steffen and Kleinpeter, Erich},
  title     = {Zur Zuordnung der 13C-Chemischen Verschiebungen substituierter Naphthaline aus Ladungsdichten mit Hilfe eines neuronalen Netzes},
  year      = {1995},
  language  = {de}
}
@article{StroehlKleinpeter1993,
  author    = {Str{\"o}hl, D. and Kleinpeter, Erich},
  title     = {Zur Stereochemie acyclischer Verbindungen : III. Bestimmung der Vorzugskonformstion unterschiedlich substituirternY-Chlorpropylether},
  year      = {1993},
  language  = {de}
}
@article{KleinpeterKoch2016,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Y-aromaticity - existing: yes or no? An answer given on the magnetic criterion (TSNMRS)},
  series = {Tetrahedron},
  volume    = {72},
  journal   = {Tetrahedron},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2016.02.020},
  pages     = {1675 -- 1685},
  year      = {2016},
  abstract  = {The spatial magnetic properties (Through Space NMR Shieldings - TSNMRS) of a number of Y-shaped structures possessing 4n+2 pi-electrons (i.a. the trimethylenemethane ions TMM2+, TMM2-, the guanidinium cation, substituted and hetero analogues) have been computed, visualized as Isochemical Shielding Surfaces (ICSS) of various size and direction, were examined subject to present Y-aromaticity and the results compared with energetic and geometric criteria obtained already. (C) 2016 Elsevier Ltd. All rights reserved.},
  language  = {en}
}
@article{KleinpeterKlodKoch2007,
  author    = {Kleinpeter, Erich and Klod, Sabrina and Koch, Andreas},
  title     = {Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity},
  issn      = {0166-1280},
  doi       = {10.1016/j.theochem.2007.02.049},
  year      = {2007},
  abstract  = {Through space NMR shieldings of aromatic (benzene, mono-substituted and annelated benzenes, ferrocene, [14]- and [18]-annulenes, phenylenes and tetra- to heptahelicene) and anti-aromatic molecules (cyclobutadiene and pentalene) were assessed by ab initio molecular-orbital calculations. Employing the nucleus-independent chemical shifts (NICS) concept, these through space NMR shieldings were visualized as iso-chemical-shielding surfaces (ICSSs) and can be applied quantitatively to determine the stereochemistry of proximal nuclei. In addition, the distances in {\AA} at ICSS values of ±0.1 ppm in-plane and perpendicular-to-center of the aromatic ring system were employed as a simple means to compare and estimate qualitatively the aromaticity of the systems at hand.},
  language  = {en}
}
@article{KleinpeterKoch2009,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Visualization of homoaromaticity in cations, neutral molecules and anions by spatial magnetic properties (through space NMR shieldings) - an 1H/13C NMR chemical shift study},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2009.04.063},
  year      = {2009},
  abstract  = {Prototypes for homoaromaticity in cations, neutral molecules, and anions are theoretically studied at the MP2 level of theory. For the global minimum structures on the potential energy surface both 1H/13C chemical shifts and spatial magnetic properties as through space NMR shieldings (TSNMRS) were calculated by the GIAO perturbation method. The TSNMRS are visualized as iso-chemical-shielding surfaces (ICSS) of different sign and size. Coincident experimental and computed 1H/13C chemical shifts afforded the possibility to decide from the TSNMRSs at hand on both the existence and the size of homoaromaticity in the molecules studied.},
  language  = {en}
}
@article{KleinpeterKochSeidl2008,
  author    = {Kleinpeter, Erich and Koch, Andreas and Seidl, Peter R.},
  title     = {Visualization and quantification of the anisotropic effect of C=C double bonds on 1H NMR spectra of highly congested hydrocarbons-indirect estimates of steric strain},
  doi       = {10.1021/Jp801063t},
  year      = {2008},
  abstract  = {The anisotropic effect of the olefinic C=C double bond has been calculated by employing the NICS (nucleus independent chemical shift) concept and visualized as an anisotropic cone by a through space NMR shielding grid. Sign and size of this spatial effect on 1H chemical shifts of protons in norbornene, exo- and endo-2-methylnorbornenes, and in three highly congested tetracyclic norbornene analogs have been compared with the experimental 1H NMR spectra as far as published. 1H NMR spectra have also been calculated at the HF/6-31G* level of theory to get a full, comparable set of proton chemical shifts. Differences between ;(1H)/ppm and the calculated anisotropic effect of the C=C double bond are discussed in terms of the steric compression that occurs in the compounds studied.},
  language  = {en}
}
@article{KleinpeterSzatmariLazaretal.2009,
  author    = {Kleinpeter, Erich and Szatm{\´a}ri, Istv{\´a}n and L{\´a}z{\´a}r, L{\´a}szl{\´o} and Koch, Andreas and Heydenreich, Matthias and Fulop, Ferenc},
  title     = {Visualization and quantification of anisotropic effects on the 1H NMR spectra of 1,3-oxazino[4,3- alpha]isoquinolines - indirect estimates of steric compression},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2009.07.038},
  year      = {2009},
  abstract  = {The anisotropic effects of the phenyl, alpha- and beta-naphthyl moieties in four series of 1,3-oxazino[4,3- a]isoquinolines on the H-1 chemical shifts of the isoquinoline protons were calculated by employing the Nucleus Independent Chemical Shift (NICS) concept and Visualized as anisotropic cones by a through-space NMR shielding grid. The signs and extents of these spatial effects on the H-1 chemical shifts of the isoquinoline protons were compared with the experimental H-1 NMR spectra. The differences between the experimental delta (H-1)/ppm values and the calculated anisotropic effects of the aromatic moieties are discussed in terms of the steric compression that occurs in the Compounds studied.},
  language  = {en}
}
@misc{KleinpeterShainyan2019,
  author    = {Kleinpeter, Erich and Shainyan, Bagrat A.},
  title     = {Very low-temperature dynamic Si-29 NMR study of the conformational equilibrium of (1,1-phenyl-1,1-silacyclohex-1-yl)disiloxane},
  series = {Magnetic resonance in chemistry},
  volume    = {57},
  journal   = {Magnetic resonance in chemistry},
  number    = {6},
  publisher = {Wiley},
  address   = {Hoboken},
  issn      = {0749-1581},
  doi       = {10.1002/mrc.4870},
  pages     = {317 -- 319},
  year      = {2019},
  language  = {en}
}
@article{ShainyanUshakovMeshcheryakovetal.2008,
  author    = {Shainyan, Bagrat A. and Ushakov, Igor A. and Meshcheryakov, Vladimir I. and Koch, Andreas and Kleinpeter, Erich},
  title     = {Variable temperature NMR and theoretical study of the stereodynamics of 5-trifluoromethylsulfonyl-1,3,5- dioxaazinane : Perlin effect subject to heteroatom substitution},
  year      = {2008},
  abstract  = {Multinuclear dynamic NMR spectroscopy of 5-trifluoromethylsulfonyl-1,3,5-dioxaazinane (4) revealed the existence of two close in energy chair conformers with differently oriented CF3 groups with respect to the ring. Of the two alternative routes for their interconversion, the ring inversion path with intermediate formation of the corresponding 2,5-twist-conformer is preferred, with the energy barrier of 11.2 kcal/mol in excellent agreement with the experimental value (11.7 kcal/mol). The Perlin effect is studied experimentally and calculated theoretically for all CH2 groups and found to be subject to the nature of the adjacent heteroatoms O and N, respectively.},
  language  = {en}
}
@article{KirpichenkoShainyanKleinpeter2012,
  author    = {Kirpichenko, Svetlana V. and Shainyan, Bagrat A. and Kleinpeter, Erich},
  title     = {Unusual conformational preferences of 1,3-dimethyl-3-isopropoxy-3-silapiperidine},
  series = {Journal of physical organic chemistry},
  volume    = {25},
  journal   = {Journal of physical organic chemistry},
  number    = {12},
  publisher = {Wiley-Blackwell},
  address   = {Hoboken},
  issn      = {0894-3230},
  doi       = {10.1002/poc.3028},
  pages     = {1321 -- 1327},
  year      = {2012},
  abstract  = {The conformational analysis of the first representative of the Si-alkoxy substituted six-membered Si,N-heterocycles, 1,3-dimethyl-3-isopropoxy-3-silapiperidine, was performed by low-temperature 1H and 13C NMR spectroscopy and DFT theoretical calculations. In contrast to the expectations from the conformational energies of methyl and alkoxy substituents, the Meaxi-PrOeq conformer was found to predominate in the conformational equilibrium in the ratio Meaxi-PrOeq : Meeqi-PrOax of ca. 2 : 1 as from the 1H and 13C NMR study. The thermodynamic parameters obtained by the complete line shape analysis showed that the main contribution to the barrier to ring inversion originates from the entropy term of the free energy of activation.},
  language  = {en}
}
@article{SzatmariHeydenreichKochetal.2013,
  author    = {Szatmari, Istvan and Heydenreich, Matthias and Koch, Andreas and Fulop, Ferenc and Kleinpeter, Erich},
  title     = {Unexpected isomerization of new naphth[1,3]oxazino[2,3-a] isoquinolines in solution, studied by dynamic NMR and supported by theoretical DFT computations},
  series = {Tetrahedron},
  volume    = {69},
  journal   = {Tetrahedron},
  number    = {35},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2013.06.094},
  pages     = {7455 -- 7465},
  year      = {2013},
  abstract  = {Through the reactions of 1-aminomethyl-2-naphthol and substituted 1-aminobenzyl-2-naphthols with 3,4-dihydroisoquinoline or 6,7-dimethoxy-3,4-dihydroisoquinoline under microwave conditions, naphth[1,2-e][1,3]oxazino[2,3-a]-isoquinoline derivatives were prepared in good yields. The latter reaction was extended by using 2-aminoarylmethyl-1-naphthols, leading to isomeric naphth-[2,1-e][1,3]oxazino[2,3-a] isoquinolines. Beside the detailed NMR spectroscopic and theoretical study of both stereochemistry and dynamic behaviour of these new conformational flexible heterocyclic ring systems an unexpected dynamic process between two diastereomers was observed in solution, studied by variable temperature H-1 NMR spectroscopy and the mechanism proved by theoretical DFT computations.},
  language  = {en}
}
@article{BaierSoyezStreursetal.2000,
  author    = {Baier, Dieter and Soyez, Konrad and Streurs, Kerstin and Kaiser, J{\"u}rgen and Narodoslawski, Michael and Kamm, Birgit and Kromus, Stefan and Kamm, Michael and Zierke, Irene and Koller, Matthias and Hermann, Tim and Schmeer, Ernst and Thr{\"a}n, Daniela and Kleinpeter, Erich and Starke, Ines and Holzberger, Anja},
  title     = {Umweltforschung f{\"u}r das Land Brandenburg},
  series = {Brandenburgische Umwelt-Berichte : BUB ; Schriftenreihe der Mathematisch-Naturwissenschaftlichen Fakult{\"a}t der Universit{\"a}t Potsdam},
  volume    = {8},
  journal   = {Brandenburgische Umwelt-Berichte : BUB ; Schriftenreihe der Mathematisch-Naturwissenschaftlichen Fakult{\"a}t der Universit{\"a}t Potsdam},
  issn      = {1434-2375},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-3831},
  pages     = {230 -- 301},
  year      = {2000},
  abstract  = {BAIER, D.; SOYEZ, K.: Dekontamination von Altholz ; BAIER, D. et al.: Untersuchungen zur Kompostierbarkeit von paraffinbeschichteten Verpackungsmaterialien ; KAISER, J.; SOYEZ, K.: Zum Wasser- und W{\"a}rmehaushalt des Intensivrotteprozesses der mechanisch-biologischen Abfallbehandlung ; KAMM, B. et al.: Green Biorefinery - European Network for the Implementation of Biorefineries (NIB) ; KAMM, B. et al.: Gr{\"u}ne Bioraffinerie Brandenburg ; KOLLER, M.; HERMANN, T.: Entscheidungshilfen f{\"u}r die {\"o}kologische Optimierung der Entsorgung h{\"a}uslicher Restabf{\"a}lle ; SCHMEER, E.: Solarthermie 2000 ; SCHMEER, E.: Forschungs- und Demonstrationsanlage zur Photovoltaik ; SOYEZ, K. et al.: Verbundvorhaben "Mechanisch-biologische Restabfallbehandlung" ; STARKE, I. et al.: Carbohydrates as raw material from a Green BioRefinery},
  language  = {de}
}
@article{WentrupKochKleinpeter2016,
  author    = {Wentrup, Curt and Koch, Rainer and Kleinpeter, Erich},
  title     = {Twisted C=C Double Bonds with Very Low Rotational Barriers in Dioxanediones and Isoxazolones Determined by Low-Temperature Dynamic NMR Spectroscopy and Computational Chemistry},
  series = {European journal of organic chemistry},
  journal   = {European journal of organic chemistry},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1434-193X},
  doi       = {10.1002/ejoc.201600931},
  pages     = {4985 -- 4990},
  year      = {2016},
  language  = {en}
}
@article{KleinpeterKoch2008,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Trisannelated benzenes - Aromatic molecules or 1,3,5-cyclohexatriene derivatives subjected to magnetic properties},
  doi       = {10.1016/j.theochem.2008.02.013},
  year      = {2008},
  abstract  = {The through space NMR shielding (TSNMRS) values of two tricyclobutabenzene (TCBB) derivatives 2, of the corresponding hexamethylene and hexaoxo TCBB derivatives 3, of [4n]annuleno[4n + 2]annulene 5 and of its tricyclobutadiene parent compound 4 have been ab initio calculated by the GIAO perturbation method employing the nucleus- independent chemical shift (NICS) concept of Paul von Ragu{\´e} Schleyer, and visualized as iso-chemical shielding surfaces (ICSS). TSNMRS values can be successfully employed to quantify and visualize the aromaticity of the central, and in 5 also of the terminal benzene ring moieties.},
  language  = {en}
}
@article{Kleinpeter1996,
  author    = {Kleinpeter, Erich},
  title     = {The structure of hydantoins in solution and in the solid state},
  year      = {1996},
  language  = {en}
}
@article{Kleinpeter1997,
  author    = {Kleinpeter, Erich},
  title     = {The Structure of hydantions in solution and in the solid state},
  year      = {1997},
  language  = {en}
}
@article{ShainyanUshakovMeshcheryakovetal.2007,
  author    = {Shainyan, Bagrat A. and Ushakov, Igor A. and Meshcheryakov, Vladimir I. and Schilde, Uwe and Koch, Andreas and Kleinpeter, Erich},
  title     = {The stereodynamics of 3,5-bis(trifluoromethylsulfonyl)-1,3,5-oxadiazinane and 1,3,5- tris(trifluoromethylsulfonyl)-1,3,5-triazinane- an experimental and theoretical study},
  doi       = {10.1016/j.tet.2007.09.041},
  year      = {2007},
  abstract  = {Multinuclear dynamic NMR spectroscopy of 3,5-bis(trifluoromethylsulfonyl)-1,3,5-oxadiazinane (3) revealed the existence of two conformers with differently oriented CF3 groups with respect to the ring, and two dynamic processes: ring inversion and restricted rotation about the N-S bond. Two transition states connecting the two conformers and corresponding to clockwise and counterclockwise rotations about the N-S bond were found; the calculated activation barriers of about 12 kcal/mol are in excellent agreement with those measured experimentally for the related molecule 1,3,5-tris(trifluoromethylsulfonyl)-1,3,5-triazinane (1). X-ray analysis proved the existence of the symmetric isomer of 3, which is the minor isomer in solutions but the only one in the crystal due to packing effects. The normal Perlin effect (JCHax < JCHeq)observed for 2(6)-CH2 in 3, whereas the reversed Perlin effect was found for the 4-CH2 group in 3 as well as for all CH2 groups in 1 both experimentally and theoretically. The latter effect in compounds 1, 3, and 1- (methylsulfonyl)-3,5-bis(trifluoromethylsulfonyl)-1,3,5-triazinane (2) can be considered as a genuine reverse Perlin effect since larger values of 1JCH are observed for longer C-H bonds.},
  language  = {en}
}
@article{KleinpeterStroehlPeinzeetal.1996,
  author    = {Kleinpeter, Erich and Str{\"o}hl, D. and Peinze, S. and Brandt, W. and Schmidt, R. and Neubert, K.},
  title     = {The solution conformation of cyclic ß-casomorphine-5 analogues},
  year      = {1996},
  language  = {en}
}
@article{KleinpeterSchulenburgZugetal.2005,
  author    = {Kleinpeter, Erich and Schulenburg, Anja and Zug, Ines and Hartmann, Horst},
  title     = {The interplay of thio(seleno)amide/vinylogous thio(seleno)amide "Resonance" and the anisotropic effect of thiocarbonyl and selenocarbonyl functional groups},
  issn      = {0022-3263},
  year      = {2005},
  abstract  = {[GRAPHICS] Amino-substituted thio(seleno)acrylamides 1-4 were synthesized and their H-1 and C-13 NMR spectra assigned. Both the NMR data and the results of theoretical calculations at the ab initio level of theory were employed to elucidate the adopted structures of the compounds in terms of E/Z isomerism and s-cis/s-trans configuration. In the case of the asymmetrically N(Me)Ph-substituted compounds, ab initio GIAO-calculated ring current effects of the N-phenyl group were applied to successfully determine the preferred conformer bias. The restricted rotations about the two C-N partial double bonds were studied by DNMR and the barriers to rotation (Delta G(c)(double dagger)) determined at the coalescence temperatures, and these were discussed with respect to the structural differences between the compounds. The barriers to rotation were also calculated at the ab initio level of theory where the best results (R-2 = 0.8746) were obtained only with inclusion of the solvent at the SCIPCMHF/6-31G* level of theory. The calculations also provided means of assessing structural influences which were not available due to inaccessible rotation barriers. By means of natural bond orbital (NBO) analysis of 1-4, the occupation numbers of nitrogen lone pairs and bonding/antibonding pi/pi* orbitals were shown to quantitatively describe thio(seleno)amide/vinylogous thio(seleno)amide "resonance". Finally, the thio(seleno)carbonyl anisotropic effect was quantitatively calculated by the GIRO method and visualized by isochemical shielding surfaces (ICSS). Only marginal differences between the two anisotropic effects were calculated and are therefore of questionable utility for previous and future applications with respect to stereochemical assignments},
  language  = {en}
}
@article{SchollKochHenningetal.1999,
  author    = {Scholl, S. and Koch, Andreas and Henning, Dietrich and Kempter, Gerhard and Kleinpeter, Erich},
  title     = {The influence of structure and lipophilicity of hydantoin derivatives on anticonvulsant activity},
  year      = {1999},
  language  = {en}
}