@article{ThomasKleinpeter2005, author = {Thomas, Steffen and Kleinpeter, Erich}, title = {A novel empirical approach for the structure elucidation of disilanes by empirical estimation of their Si-29 chemical shifts}, issn = {0022-2860}, year = {2005}, abstract = {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}, language = {en} } @article{MiklosKanizsaiThomasetal.2004, author = {Miklos, F. and Kanizsai, I. and Thomas, Steffen and Kleinpeter, Erich and Sillanpaa, R. and Stajer, G.}, title = {Preparation and structure of diexo-oxanorbornane-fused 1,3-heterocycles}, issn = {0385-5414}, year = {2004}, abstract = {Via the reaction of diexo-oxanorbornanedicarboxylic anhydride with toluene, the diexo-aroylcarboxylic acid (3a) was prepared, which exists partly as the tautomeric lactol (3b). With bifunctional reagents, 3a yields fused heterocycles containing three-six rings. Thus, alkylenediamines result in imidazole- and 1,3-diazepine-fused oxygen- bridged isoindolones (6a,b), alkanolamines form the oxazole- and 1,3-oxazine-fused oxanorbornene derivatives (7a-c), and o-phenylenediamine undergoes cyclization to furnish the condensed benzimidazole (8). The reaction of 3a with diexo- aminonorbornanecarbohydrazide yields a pyrimidopyridazine containing six condensed rings (9). In a similar reaction with diendo-aminonorbornenecarbohydrazide, cyclopentadiene cleaves off to give the tricyclic retro Diels-Alder product (10). The structures, and particulary the configurations at the oxanorbornane ring systems and the position of the aryl substituent, were established by means of 1D- and 2D-NMR spectroscopy and, for 3b and 7c, also by X-Ray measurements}, language = {en} } @article{BenassiBertariniKleinpeteretal.2000, author = {Benassi, Rois and Bertarini, C. and Kleinpeter, Erich and Taddei, F. and Thomas, Steffen}, title = {Exocyclic push-pull conjugated compounds : Part 1 ; theoretical study of the effect of ring size on the structure, electronic properties and rotational barriers of cyclic analogoues of 1,1-diamino-2.2-dicyanoethylene}, year = {2000}, language = {en} } @article{BenassiBertariniHilfertetal.2000, author = {Benassi, Rois and Bertarini, C. and Hilfert, Liane and Kempter, Gerhard and Kleinpeter, Erich and Spindler, J{\"u}rgen and Taddei, F. and Thomas, Steffen}, title = {Exocyclic push-pull conjugated compounds : Part 3}, year = {2000}, language = {en} } @article{ThomasBruehlHeilmannetal.1997, author = {Thomas, Steffen and Br{\"u}hl, Iris and Heilmann, Dieter and Kleinpeter, Erich}, title = {13 C NMR Chemical shift calculations for some substituted pyridines - a comparative consideration}, year = {1997}, language = {en} } @article{KochThomasKleinpeter1997, author = {Koch, Andreas and Thomas, Steffen and Kleinpeter, Erich}, title = {Ab-initio study, semi-empirical calculation and NMR spectroscopy of keto-enol tautomerism of triazolopyrimidines}, year = {1997}, language = {en} } @article{ThomasKleinpeter1996, author = {Thomas, Steffen and Kleinpeter, Erich}, title = {Internet und World Wide Web : Nutzen f{\"u}r den NMR Spektroskopiker}, year = {1996}, language = {de} } @article{KleinpeterThomasFischer1995, author = {Kleinpeter, Erich and Thomas, Steffen and Fischer, G.}, title = {13C and 15N NMR study of 1,2,4-Triazolo[1,5-a]pyrimidines with one tautomerism-introducing substituent}, year = {1995}, language = {en} } @phdthesis{Thomas1995, author = {Thomas, Steffen}, title = {Anwendung von Substituenteneffekten und quantenchemischer Daten zur Zuordnung von 13C-NMR Spektren aromatischer und heteroaromatischer Verbindungen}, pages = {[4] Bl., 99 S., [7] Bl.}, year = {1995}, language = {de} } @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{KleinpeterThomasUhligetal.1993, author = {Kleinpeter, Erich and Thomas, Steffen and Uhlig, G. and Rudorf, Wolf-Dieter}, title = {Study of the distribution of pi-Electrons in Push-Pull Alkenes by 1H an 13C NMR spectroscopy}, year = {1993}, language = {en} } @article{StroehlThomasRadegliaetal.1992, author = {Str{\"o}hl, D. and Thomas, Steffen and Radeglia, R. and Brunn, J. and Kleinpeter, Erich}, title = {13C-NMR-Untersuchungen von Substituenteneffekten in mehrfach substituierten Benz-und Naphthalenderivaten ; Inkrementberechnungen der 13C-chemischen Verschiebungen}, year = {1992}, language = {de} }