@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} } @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{ZborowskiKochKleinpeteretal.2014, author = {Zborowski, Krzysztof Kazimierz and Koch, Andreas and Kleinpeter, Erich and Proniewicz, Leonard Marian}, title = {Searching for aromatic celate rings. Oxygen versus Thio and Seleno Ligands}, series = {Zeitschrift f{\"u}r physikalische Chemie : international journal of research in physical chemistry and chemical physics}, volume = {228}, journal = {Zeitschrift f{\"u}r physikalische Chemie : international journal of research in physical chemistry and chemical physics}, number = {8}, publisher = {De Gruyter}, address = {Berlin}, issn = {0942-9352}, doi = {10.1515/zpch-2014-0528}, pages = {869 -- 878}, year = {2014}, abstract = {As a part of searching for fully aromatic chelate compounds, copper complexes of malondialdehyde as well as its sulfur and selenium derivatives were investigated using the DFT quantum chemical methods. Chelate complexes of both Cu(I) and Cu(II) ions wereconsidered. Aromaticity of the metal complexes studied were analyzed using NICS(0), NICS(1), PDI, I-ring, MCI, ICMCI and I-B aromaticity indices, and by TSNMRS visualizations of the spatial magnetic properties. It seems that partial aromaticityof studied chelates increases when oxygen atoms in malondialdehyde are replaced by sulfur and selenium.}, 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{BartaSzatmariFueloepetal.2016, author = {Barta, Petra and Szatmari, Istvan and Fueloep, Ferenc and Heydenreich, Matthias and Koch, Andreas and Kleinpeter, Erich}, title = {Synthesis and stereochemistry of new naphth[1,3]oxazino[3,2-a] benzazepine and naphth[1,3]oxazino[3,2-e]thienopyridine derivatives}, series = {Tetrahedron}, volume = {72}, journal = {Tetrahedron}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2016.03.058}, pages = {2402 -- 2410}, year = {2016}, abstract = {Through the reactions of 1- or 2-naphthol and 4,5-dihydro-3H-benz[c]azepine or 6,7-dihydrothieno[3,2-c]pyridine, new aminonaphthol derivatives were prepared. The syntheses were extended by using N-containing naphthol analogues such as 5-hydroxyisoquinoline and 6-hydroxyquinoline. The ring closures of the novel bifunctional compounds were also achieved, resulting in new naphth[2,1-e][1,3]oxazines, naphth[1,2-e][1,3]oxazines, isoquinolino[5,6-e][1,3]oxazines and quinolino[5,6-e][1,3]oxazines. H-1 NMR spectra of the target heterocycles 16, 20 and 21 were sufficiently resolved to indentify the present stereochemistry; therefore, beside computed structures, spatial experimental (dipolar coupling-NOE) and computed (ring current effect of the naphthyl moiety-TSNMRS) NMR studies were employed. The studied heterocycles exist exclusively as S(14b),R(N), R(14b),S(N), and S(16b)S(N) isomers, respectively. The flexible moieties of the studied compounds prefer. (C) 2016 Elsevier Ltd. All rights reserved.}, language = {en} } @article{RasovicBlagojevicBaranacStojanovicetal.2016, author = {Rasovic, Aleksandar and Blagojevic, Vladimir and Baranac-Stojanovic, Marija and Kleinpeter, Erich and Markovic, Rade and Minic, Dragica M.}, title = {Quantification of the push-pull effect in 2-alkylidene-4-oxothiazolidines by using NMR spectral data and barriers to rotation around the C=C bond}, series = {New journal of chemistry}, volume = {40}, journal = {New journal of chemistry}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1144-0546}, doi = {10.1039/c6nj00901h}, pages = {6364 -- 6373}, year = {2016}, abstract = {Information about the strength of donor-acceptor interactions in push-pull alkenes is valuable, as this so-called "push-pull effect' influences their chemical reactivity and dynamic behaviour. In this paper, we discuss the applicability of NMR spectral data and barriers to rotation around the CQC double bond to quantify the push-pull effect in biologically important 2-alkylidene-4-oxothiazolidines. While olefinic proton chemical shifts and differences in C-13 NMR chemical shifts of the two carbons constituting the CQC double bond fail to give the correct trend in the electron withdrawing ability of the substituents attached to the exocyclic carbon of the double bond, barriers to rotation prove to be a reliable quantity in providing information about the extent of donor-acceptor interactions in the push-pull systems studied. In particular all relevant kinetic data, that is the Arrhenius parameters ( apparent activation energy Ea and frequency factor A) and activation parameters ( Delta S-double dagger, Delta H-double dagger and Delta G(double dagger)), were determined from the data of the experimentally studied configurational isomerization of ( E)-9a. These results were compared to previously published related data for other two compounds, ( Z)-1b and ( 2E, 5Z)-7, showing that experimentally determined Delta G(double dagger) values are a good indicator of the strength of push-pull character. Theoretical calculations of the rotational barriers of eight selected derivatives excellently correlate with the calculated CQC bond lengths and corroborate the applicability of Delta G(double dagger) for estimation of the strength of the push-pull effect in these and related systems.}, language = {en} } @article{ShainyanKirpichenkoKleinpeter2017, author = {Shainyan, Bagrat A. and Kirpichenko, Svetlana V. and Kleinpeter, Erich}, title = {Conformational Preferences of the Phenyl Group in 1-Phenyl-1-X-1-silacyclo-hexanes (X = MeO, HO) and 3-Phenyl-3-X-3-silatetrahydropyrans (X = HO, H) by Low Temperature C-13 NMR Spectroscopy and Theoretical Calculations}, series = {The journal of organic chemistry}, volume = {82}, journal = {The journal of organic chemistry}, publisher = {American Chemical Society}, address = {Washington}, issn = {0022-3263}, doi = {10.1021/acs.joc.7b02505}, pages = {13414 -- 13422}, year = {2017}, abstract = {New Si-phenyl-substituted silacyclohexanes and 3-silatetrahydropyrans have been synthesized and studied with respect to the conformational equilibria of the heterosix-membered ring by low temperature C-13 NMR spectroscopy and quantum chemical calculations. For 1-methoxy-1-phenylsilacyclohexane 1 and 3-phenyl-3-silatetrahydropyran 4 the conformational equilibria could be frozen and assigned. The Ph-ax reversible arrow Ph-eq equilibrium constants at 103 K are 2.21 for 1 and 4.59 for 4. In complete agreement with former studies of similar silicon compounds, molecules 1 and 4 prefer to adopt the Pheq conformation. The conformational equilibria of 1-hydroxy-1-phenylsilacydohexane 2 and 3-hydroxy-3-phenyl-3-silatetrahydropyran 3 could not be frozen at 100 K and proved to be heavily one-sided (if not anancomeric). Obviously, there is a general trend of predominance of Phax conformer in the gas phase and of Pheq in solution. For the isolated molecules of silanols 2 and 3, calculations allowed to explain the axial predominance of the phenyl group by a larger polarization of the Si-Ph than of the Si-O bond in the Phax conformer and additional destabilization of 3-Ph-eq conformer by repulsion of unidirectional dipoles of the endocyclic oxygen lone pair and of the highly polar axial Si-O bond.}, language = {en} } @article{KleinpeterWernerLinker2017, author = {Kleinpeter, Erich and Werner, Peter and Linker, Torsten}, title = {Synthesis and NMR spectroscopic conformational analysis of benzoic acid esters of mono- and 1,4-dihydroxycyclohexane, 4-hydroxycyclohexanone and the -ene analogue - The more polar the molecule the more stable the axial conformer}, series = {Tetrahedron}, volume = {73}, journal = {Tetrahedron}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2017.04.029}, pages = {3801 -- 3809}, year = {2017}, abstract = {para-Substituted benzoic acid esters of cyclohexanol, 1,4-dihydroxycyclohexane, 4-hydroxy-cyclohexanone and of the corresponding exo-methylene derivative were synthesized and the conformational equilibria of the cyclohexane skeleton studied by low temperature H-1 and C-13 NMR spectroscopy. The geometry optimized structures of the axial/equatorial chair conformers were computed at the DFT level of theory. Only one preferred conformation of the ester group was obtained for both the axial and the equatorial conformer, respectively. The content of the axial conformer increases with growing polarity of the 6-membered ring moiety; hereby, in addition, the effect of sp(2) hybridization/polarity of C(4)= O/C(4)= CH2 on the present conformational equilibria is critically evaluated. Another dynamic process could be studied, for the first time in this kind of compounds. (C) 2017 Elsevier Ltd. All rights reserved.}, language = {en} } @article{KleinpeterHeydenreichKochetal.2017, author = {Kleinpeter, Erich and Heydenreich, Matthias and Koch, Andreas and Krtitschka, Angela and Kr{\"u}ger, Tobias and Linker, Torsten}, title = {NMR spectroscopic conformational analysis of 4-methylene-cyclohexyl pivalateThe effect of sp(2) hybridization}, series = {Magnetic resonance in chemistry}, volume = {55}, journal = {Magnetic resonance in chemistry}, publisher = {Wiley}, address = {Hoboken}, issn = {0749-1581}, doi = {10.1002/mrc.4630}, pages = {1073 -- 1078}, year = {2017}, abstract = {The conformational equilibrium of the axial/equatorial conformers of 4-methylene-cyclohexyl pivalate is studied by dynamic NMR spectroscopy in a methylene chloride/freon mixture. At 153K, the ring interconversion gets slow on the nuclear magnetic resonance timescale, the conformational equilibrium (-G degrees) can be examined, and the barrier to ring interconversion (G(\#)) can be determined. The structural influence of sp(2) hybridization on both G degrees and G(\#) of the cyclohexyl moiety can be quantified.}, language = {en} } @article{SzatmariBelasriHeydenreichetal.2019, author = {Szatmari, Istvan and Belasri, Khadija and Heydenreich, Matthias and Koch, Andreas and Kleinpeter, Erich and Fulop, Ferenc}, title = {Ortho-Quinone methide driven synthesis of new O,N- or N,N-Heterocycles}, series = {ChemistryOpen : including thesis treasury}, volume = {8}, journal = {ChemistryOpen : including thesis treasury}, number = {7}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {2191-1363}, doi = {10.1002/open.201900150}, pages = {961 -- 971}, year = {2019}, abstract = {To synthesize functionalized Mannich bases that can serve two different types of ortho-quinone methide (o-QM) intermediates, 2-naphthol and 6-hydroxyquinoline were reacted with salicylic aldehyde in the presence of morpholine. The Mannich bases that can form o-QM and aza-o-QM were also synthesized by mixing 2-naphthol, 2-nitrobenzaldehyde, and morpholine followed by reduction of the nitro group. The highly functionalized aminonaphthol derivatives were then tested in [4+2] cycloaddition with different cyclic imines. The reaction proved to be both regio- and diastereoselective. In all cases, only one reaction product was obtained. Detailed structural analyses of the new polyheterocycles as well as conformational studies including DFT modelling were performed. The relative stability of o-QMs/aza-o-QM were also calculated, and the regioselectivity of the reactions could be explained only when the cycloaddition started from aminodiol 4. It was summarized that starting from diaminonaphthol 25, the regioselectivity of the reaction is driven by the higher nucleophilicity of the amino group compared with the hydroxy group. 12H-benzo[a]xanthen-12-one (11), formed via o-QM formation, was isolated as a side product. The proton NMR spectrum of 11 proved to be very unique from NMR point of view. The reason for the extreme low-field position of proton H-1 could be accounted for by theoretical calculation of structure and spatial magnetic properties of the compound in combination of ring current effects of the aromatic moieties and steric compression within the heavily hindered H(1)-C(1)-C(12b)-C(12a)-C(12)=O structural fragment.}, language = {en} } @article{ShainyanSuslovaTranDinhPhienetal.2019, author = {Shainyan, Bagrat A. and Suslova, Elena N. and Tran Dinh Phien, and Shlykov, Sergey A. and Heydenreich, Matthias and Kleinpeter, Erich}, title = {1-Methylthio-1-phenyl-1-silacyclohexane: Synthesis, conformational preferences in gas and solution by GED, NMR and theoretical calculations}, series = {Tetrahedron}, volume = {75}, journal = {Tetrahedron}, number = {46}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2019.130677}, pages = {9}, year = {2019}, abstract = {1-Methylthio-1-phenyl-1-silacyclohexane 1, the first silacyclohexane with the sulfur atom at silicon, was synthesized and its molecular structure and conformational preferences studied by gas-phase electron diffraction (GED) and low temperature C-13 and Si-29 NMR spectroscopy (LT NMR). Quantum-chemical calculations were carried out both for the isolated species and solvate complexes in gas and in polar medium. The predominance of the 1-MeSaxPheq conformer in gas phase (1-Ph-eq :1-Ph-ax = 55:45, Delta G degrees = 0.13 kcal/mol) determined from GED is consistent with that measured in the freon solution by LT NMR (1-Ph-eq:1-Ph-ax = 65:35, Delta G degrees = 0.12 kcal/mol), the experimentally measured ratios being close to that estimated by quantum chemical calculations at both the DFT and MP2 levels of theory. (C) 2019 Elsevier Ltd. All rights reserved.}, language = {en} } @article{ShainyanKleinpeterSuslova2019, author = {Shainyan, Bagrat A. and Kleinpeter, Erich and Suslova, E. N.}, title = {Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane}, series = {Russian journal of general chemistry}, volume = {89}, journal = {Russian journal of general chemistry}, number = {4}, publisher = {Pleiades Publ.}, address = {New York}, issn = {1070-3632}, doi = {10.1134/S1070363219040121}, pages = {713 -- 716}, year = {2019}, abstract = {The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1-phenyl-1,1-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph-ax,Ph-ax conformer. The Ph-ax,Ph-ax: Ph-ax,Ph-eq: Ph-eq,Ph-eq conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature H-1 and C-13 NMR spectroscopy. However, only the presence of several conformers has been detected by means of H-1 NMR spectroscopy at 113 K; determination of the (Hz) and G(\#) (kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at T-c < 113 K.}, language = {en} } @article{KleinpeterKoch2019, author = {Kleinpeter, Erich and Koch, Andreas}, title = {Benzenium Ion}, series = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory}, volume = {123}, journal = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory}, number = {20}, publisher = {American Chemical Society}, address = {Washington}, issn = {1089-5639}, doi = {10.1021/acs.jpca.9b03121}, pages = {4443 -- 4451}, year = {2019}, abstract = {The spatial magnetic properties, through-space NMR shieldings (TSNMRSs), of the benzenium cation (C6H7+) 1 and of +/- I/M-substituted analogues C6H6X+ 3-8 [X = -Me, -CF3, -NH2, -NO2, -NO, -SiH3] have been calculated using the gauge-independent atomic orbital perturbation method employing the nucleus-independent chemical shift concept, and iso-chemical-shielding surfaces of various sizes and directions have been observed. The TSNMRS values were employed to compare the spatial magnetic properties (TSNMRS) of benzene and the benzenium ion 1 and then further compared with analogues 3-8, to answer the question whether the electronic structures of 1 and 3-8 are still similar to those of aromatic species or somewhat similar to the antiaromatic cyclopentadienyl cation 2, supported by structural data and delta(C-13)/ppm values.}, language = {en} } @article{SardarianInalooModarresiAlametal.2019, author = {Sardarian, Ali Reza and Inaloo, Iman Dindarloo and Modarresi-Alam, Ali Reza and Kleinpeter, Erich and Schilde, Uwe}, title = {Metal-Free Regioselective Monocyanation of Hydroxy-, Alkoxy-, and Benzyloxyarenes by Potassium Thiocyanate and Silica Sulfuric Acid as a Cyanating Agent}, series = {The journal of organic chemistry}, volume = {84}, journal = {The journal of organic chemistry}, number = {4}, publisher = {American Chemical Society}, address = {Washington}, issn = {0022-3263}, doi = {10.1021/acs.joc.8b02191}, pages = {1748 -- 1756}, year = {2019}, abstract = {A novel and efficient metal- and solvent-free regioselective para-C-H cyanation of hydroxy-, alkoxy-, and benzyloxyarene derivatives has been introduced, using nontoxic potassium thiocyanate as a cyanating reagent in the presence of silica sulfuric acid (SSA). The desired products are obtained in good to high yields without any toxic byproducts.}, language = {en} } @article{KleinpeterKoch2018, author = {Kleinpeter, Erich and Koch, Andreas}, title = {Stable Carbenes or Betaines?}, series = {European journal of organic chemistry}, volume = {2018}, journal = {European journal of organic chemistry}, number = {24}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1434-193X}, doi = {10.1002/ejoc.201800462}, pages = {3114 -- 3121}, year = {2018}, abstract = {The anisotropy effect in H-1 NMR spectroscopy can be readily employed to indicate the position of carbene/betaine mesomeric equilibria. NR2 substituted carbene/betaines tend to adopt betaine structures, whereas in the absence of NR2 substituents, the betaine structures cannot stabilise the structure through both -donation effects of the NMe2 groups and the electronegativity of the nitrogen atoms, and the corresponding carbene-like structures are preferred. These conclusions are supported by calculated bond orders and (C-13)/ppm values. The spatial magnetic properties of isonitriles and carbon monoxide, which can be counted as stable carbenes or, at least, as carbene-analogues, also exist as stable betaine structures, which is again supported by structural and magnetic properties.}, language = {en} } @article{KleinpeterKoch2021, author = {Kleinpeter, Erich and Koch, Andreas}, title = {Quantification of sigma-acceptor and pi-donor stabilization in O, S and Hal analogues of N-heterocyclic carbenes (NHCs) on the magnetic criterion}, series = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory}, volume = {125}, journal = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory}, number = {33}, publisher = {American Chemical Society}, address = {Washington}, issn = {1089-5639}, doi = {10.1021/acs.jpca.1c05257}, pages = {7235 -- 7245}, year = {2021}, abstract = {The spatial magnetic properties, through-space NMR shieldings (TSNMRSs), of stable O, S and Hal analogues of N-heterocyclic carbenes (NHCs) have been calculated using the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept and the results visualized as iso-chemical-shielding surfaces (ICSSs) of various sizes and directions. The TSNMRS values (actually the anisotropy effects measurable in H-1 NMR spectroscopy) are employed to qualify and quantify the position of the present mesomeric equilibria (carbenes <-> ylides). The results are confirmed by geometry (bond angles and bond lengths), IR spectra, UV spectra, and C-13 chemical shifts of the electron-deficient carbon centers.}, language = {en} } @article{KleinpeterHeydenreichShainyan2021, author = {Kleinpeter, Erich and Heydenreich, Matthias and Shainyan, Bagrat A.}, title = {At the experimental limit of the NMR conformational analysis}, series = {Organic letters}, volume = {23}, journal = {Organic letters}, number = {2}, publisher = {American Chemical Society}, address = {Washington}, issn = {1523-7060}, doi = {10.1021/acs.orglett.0c03878}, pages = {405 -- 409}, year = {2021}, abstract = {The low temperature (95 K) NMR study of 1-Ph-1-t-Bu-silacyclohexane (1) showed the conformational equilibrium to be extremely one-sided toward thePh(ax),t-Bueq conformer. The barrier to interconversion has been measured (4.2-4.6 kcal/mol) and the conformational equilibrium [Delta nu = 1990.64 ppm (Si-29), 618.9 ppm (C-13), 1-Ph-ax:1-Pheq = (95.6-96.6\%):(3.4-4.4\%), K = 25 +/- 3, Delta G degrees = -RT ln K = 0.58-0.63 kcal/mol] analyzed. The assignment and quantification of the NMR signals is supported by MP2 and DFT calculations.}, language = {en} } @inproceedings{WangBreternitzSchorr2021, author = {Wang, Zhenyu and Breternitz, Joachim and Schorr, Susan}, title = {Cation disorder in zinc-group IV- nitride and oxide nitride semiconductor materials revealed through neutron diffraction}, series = {Acta crystallographica / International Union of Crystallography. Section A, Foundations and advances}, volume = {77}, booktitle = {Acta crystallographica / International Union of Crystallography. Section A, Foundations and advances}, number = {Suppl.}, publisher = {Blackwell}, address = {Oxford [u.a.]}, issn = {2053-2733}, doi = {10.1107/S0108767321086256}, pages = {C1077 -- C1077}, year = {2021}, language = {en} } @article{DambacherKlieglHofmannetal.2006, author = {Dambacher, Michael and Kliegl, Reinhold and Hofmann, Markus and Jacobs, Arthur M.}, title = {Frequency and predictability effects on event-related potentials during reading}, issn = {0006-8993}, doi = {10.1016/j.brainres.2006.02.010}, year = {2006}, abstract = {Effects of frequency, predictability, and position of words on event-related potentials were assessed during word-by-word sentence reading in 48 subjects in an early and in a late time window corresponding to P200 and N400. Repeated measures multiple regression analyses revealed a P200 effect in the high-frequency range also the P200 was larger on words at the beginning and end of sentences than on words in the middle of sentences (i.e., a quadratic effect of word position). Predictability strongly affected the N400 component; the effect was stronger for low than for high- frequency words. The P200 frequency effect indicates that high-frequency words are lexically accessed very fast, independent of context information. Effects on the N400 suggest that predictability strongly moderates the late access especially of low-frequency words. Thus, contextual facilitation on the N400 appears to reflect both lexical and post- lexical stages of word recognition, questioning a strict classification into lexical and post-lexical processes.}, language = {en} } @article{GoettlichGraulichHuweretal.2022, author = {G{\"o}ttlich, Richard and Graulich, Nicole and Huwer, Johannes and Banerji, Amitabh}, title = {Analog und digital}, series = {Chemie konkret : CHEMKON ; Forum f{\"u}r Unterricht und Didaktik}, volume = {29}, journal = {Chemie konkret : CHEMKON ; Forum f{\"u}r Unterricht und Didaktik}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {0944-5846}, doi = {10.1002/ckon.202200046}, pages = {182 -- 182}, year = {2022}, language = {de} }