TY - JOUR A1 - Dargatz, M. A1 - Kellner, K. A1 - Kleinpeter, Erich A1 - Pallas, M. T1 - Quantitative Bestimmung geringer Phosphatmengen in Trinatriumphosphonoformiat mittels 31P-NMR-Spektroskopie Y1 - 1994 ER - TY - JOUR A1 - Thomas, Steffen A1 - Kleinpeter, Erich T1 - Zur Zuordnung der 13C-Chemischen Verschiebungen substituierter Naphthaline aus Ladungsdichten mit Hilfe eines neuronalen Netzes Y1 - 1995 ER - TY - JOUR A1 - Kleinpeter, Erich A1 - Koch, Andreas T1 - Spatial magnetic properties subject to lone pair and pi electron delocalization in benzenoid and quinoid structures : are quinoid tautomers really nonaromatic? N2 - 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. Y1 - 2012 SN - 1551-7004 ER - TY - JOUR A1 - Kleinpeter, Erich A1 - Koch, Andreas T1 - Spatial magnetic properties subject to lone pair and pi electron delocalization in benzenoid and quinoid structures are quinoid tautomers really nonaromatic? JF - Arkivoc : free online journal of organic chemistry N2 - 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. KW - Through-space NMR shieldings (TSNMRS) KW - GIAO KW - NICS KW - benzenoid structures KW - quinoid structures KW - aromaticity Y1 - 2012 SN - 1551-7004 SP - 94 EP - 108 PB - ARKAT CY - Gainesville ER - TY - JOUR A1 - Kleinpeter, Erich A1 - Koch, Andreas T1 - Paramagnetic ring current effects in anti-aromatic structures subject to substitution/annelation quantified by spatial magnetic properties (TSNMRS) JF - Tetrahedron N2 - The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of the typically anti-aromatic cyclopentadienyl cation, cyclobutadiene, pentalene, s-indacene and of substituted/annelated analogues of the latter structures have been calculated using the CIAO 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 were employed to visualize and quantify the dia(para) magnetic ring current effects in the studied compounds. The interplay of dia(para)magnetic ring current effects due to substitution/annelation caused by heavy exo-cyclic n,pi-electron delocalization can be qualified. KW - Aromaticity KW - Anti-aromaticity KW - Through-space NMR shieldings (TSNMRS) KW - GIAO KW - NICS KW - Annelation effect Y1 - 2018 U6 - https://doi.org/10.1016/j.tet.2017.12.020 SN - 0040-4020 VL - 74 IS - 7 SP - 700 EP - 710 PB - Elsevier CY - Oxford ER - TY - JOUR A1 - Thomas, Steffen A1 - Kleinpeter, Erich T1 - A novel empirical approach for the structure elucidation of disilanes by empirical estimation of their Si-29 chemical shifts N2 - In C-13 NMR spectroscopy, there are many empirical methods for fast and exact computation of C-13 chemical shifts; comparable procedures for Si-29 NMR chemical shifts are not existing or are older than 20 years. On basis of the largest database of Si-29 chemical shifts available, along this paper a relatively simple procedure for the similarly exact calculation of the Si-29 chemical shifts of disilanes (average margin of error ca. 3.7 ppm) is given. (c) 2005 Elsevier B.V. All rights reserved Y1 - 2005 SN - 0022-2860 ER - TY - JOUR A1 - Koch, Andreas A1 - Thomas, Steffen A1 - Kleinpeter, Erich T1 - Ab-initio study, semi-empirical calculation and NMR spectroscopy of keto-enol tautomerism of triazolopyrimidines Y1 - 1997 ER - TY - JOUR A1 - Thomas, Steffen A1 - Kleinpeter, Erich T1 - Internet und World Wide Web : Nutzen für den NMR Spektroskopiker Y1 - 1996 ER - TY - JOUR A1 - Thiele, Gabriela A1 - Rottmann, Antje A1 - Germer, Antje A1 - Kleinpeter, Erich A1 - Spindler, Klaus-Dieter A1 - Synstad, Bjoenar A1 - Eijsink, Vincent G. H. A1 - Peter, Martin G. T1 - Synthesis and conformational analysis of pseudosugar analogues of chitotriose N2 - In this article, the synthesis of analogs of N,N',N''-triacetylchitotriose in which the central sugar residue was replaced by a succinic acid is presented. Mol. modeling calcns. revealed that the pseudotrisaccharides exist in low energy extended conformations which show similar space filling as N,N',N''-triacetylchitotriose. Of the N,N',N''-triacetylchitotriose pseudosugar analogs tested as chitinase inhibitors, none showed any appreciable competition (numerical data not presented). The conformational anal. along with further synthetic efforts will hopefully lead to more efficient pseudosaccharides as chitinase inhibitors. Y1 - 2002 ER - TY - JOUR A1 - Kirpichenko, Svetlana V. A1 - Kleinpeter, Erich A1 - Ushakov, Igor A. A1 - Shainyan, Bagrat A. T1 - Conformational Analysis of 3-Methyl-3-Silathiane and 3-Fluoro-3-Methyl-3-Silathiane JF - Journal of physical organic chemistry N2 - The conformational equilibria of 3-methyl-3-silathiane 5, 3-fluoro-3-methyl-3-silathiane 6 and 1-fluoro-1-methyl-1- silacyclohexane 7 have been studied using low temperature C-13 NMR spectroscopy and theoretical calculations. The conformer ratio at 103 K was measured to be about 5(ax):5(eq) - 15:85, 6(ax):6(eq)-50:50 and 7(ax):7(eq)-25:75. The equatorial preference of the methyl group in 5 (0.35 kcal mol(-1)) is much less than in 3-methylthiane 9 (1.40 kcal mol(-1)) but somewhat greater than in 1-methyl-1-silacyclohexane 1 (0.23 kcal mol(-1)). Compounds 5-7 have low barriers to ring inversion: 5.65 (ax -> eq) and 6.0 kcal mol(-1) (eq -> ax) (5), 4.6 kcal mol(-1) (6), 5.1 kcal mol(-1) (Me-ax -> Me-eq), and 5.4 kcal mol(-1) (Me-eq -> Me-ax) (7). Steric effects cannot explain the observed conformational preferences, like equal population of the two conformers of 6, or different conformer ratio for 5 and 7. Actually, by employing the NBO analysis, in particular, considering the second order perturbation energies, vicinal stereoelectronic interactions between the Si-X and adjacent C-H, C-S, and C-C bonds proved responsible. KW - conformational analysis KW - low-temperature NMR spectroscopy KW - NBO analysis KW - quantum chemical calculations KW - 3-silathianes Y1 - 2011 U6 - https://doi.org/10.1002/poc.1758 SN - 0894-3230 VL - 24 IS - 4 SP - 320 EP - 326 PB - Wiley-Blackwell CY - Hoboken ER -