@article{RothLoehmannsroebenKelzetal.2008, author = {Roth, Martin M. and L{\"o}hmannsr{\"o}ben, Hans-Gerd and Kelz, A. and Kumke, Michael Uwe}, title = {innoFSPEC : fiber optical spectroscopy and sensing}, isbn = {978-0-819-47228-1}, year = {2008}, language = {en} } @phdthesis{Wacker2008, author = {Wacker, Philipp}, title = {Konformationsanalyse meso-substituierter Porphyrine mittels NMR-Spektroskopie und quantenchemischer Berechnungen}, address = {Potsdam}, pages = {112, A36 : graph. Darst.}, year = {2008}, language = {de} } @article{Kleinpeter2008, author = {Kleinpeter, Erich}, title = {Quantitative study and visualization of spherical 2(N + 1)2 homoaromaticity by through space NMR shieldings (TSNMRS)}, doi = {10.1016/j.theochem.2007.11.029}, year = {2008}, abstract = {The through space NMR shielding (TSNMRS) values of adamantane, the 2(N + 1)2 spherical (4c, 2e) homoaromatic compounds 1,3-dehydro-5,7-adamantandiyl dication (C10H122+) and 1,3-dehydro-5,7-cubandiyl dication (C8H42+), and the (6c, 8e) homoaromatic compound 2,2;,4,4;,6,6;,8,8;,10,10;-dehydroadamantane tetracation (C10H44+) have been ab initio calculated, employing the NICS concept, and visualized as iso-chemical shielding surfaces (ICSSs). TSNMRS values can be successfully employed to study both the endohedral and exohedral aromaticity/ antiaromaticity of the compounds studied.}, language = {en} } @article{SteinbrueckRaschKumke2008, author = {Steinbr{\"u}ck, D{\"o}rte and Rasch, Claudia and Kumke, Michael Uwe}, title = {Photophysics of Ochratoxin A in aqueous solution}, year = {2008}, language = {en} } @article{OPUS4-10587, title = {DFT-GIAO-NBO and 13C NMR study of the delta-syn-axial effect in 2,4-disubstituted adamantanes}, issn = {0749-1581}, doi = {10.1002/Mrc.2333}, year = {2008}, abstract = {Six groups of diastereomeric 2,4-disubstituted adamantanes were studied with DFT-GIAO-NBO (natural orbital analysis) methods. The calculated 13C chemical shifts reproduce well the experimental data. It was found that among all diastereomers, those bearing substituents in -syn-axial positions showed the largest overall deshielding, i.e. the sum of all 13C chemical shifts [;;(13C)] was the greatest and also had the highest delocalization contribution to the molecular energy evaluated with NBO. The higher delocalization energy is proposed to be the origin of the deshielding -syn-axial effect}, language = {en} } @phdthesis{Olak2008, author = {Olak, Claudia}, title = {Untersuchung zur Rolle von Adapterprotein-Komplexen im Targeting der Glucosetransporter GLUT8 und GLUT4}, address = {Potsdam}, pages = {131,xii S. : graph. Darst.}, year = {2008}, language = {de} } @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{ShainyanUshakovTolstikovaetal.2008, author = {Shainyan, Bagrat A. and Ushakov, Igor A. and Tolstikova, Ljudmila L. and Koch, Andreas and Kleinpeter, Erich}, title = {N-Trifyl substituted 1,4-diheterocyclohexanes{\`u}stereodynamics and the Perlin effect}, year = {2008}, abstract = {The stereodynamic behaviour of 1-(trifluoromethylsulfonyl)piperidine 1, 4-(trifluoromethylsulfonyl)morpholine 2, 1,4-bis(trifluoromethylsulfonyl)piperazine 3 and 4-(trifluoromethylsulfonyl)thiomorpholine 1,1-dioxide 4 was studied by low-temperature 1H, 13C and 19F NMR spectroscopies. In acetone solution, compounds 1, 2 and 4 were found to exist as mixtures of two conformers in the ratio of 4:1, 4:1 and 8:1, respectively, differing by orientation of the CF3 group with respect to the ring. Compound 3 exists as a mixture of three conformers in the ratio of 3:28:69 also differing by the orientation of the two CF3 groups. Unlike the previously studied N-trifyl substituted 1,3,5-triheterocyclohexanes, the preferred conformers of compound 1 and of 1,4-diheterocyclohexanes 2-4 are those with the CF3 group directed outward from the ring, which is caused by intramolecular interactions of the oxygen atoms of the CF3SO2N groups with the equatorial hydrogens in the ;-position. B3LYP/6-311+G(d,p) calculations of the energy, geometry and NMR parameters corroborate the experimental data. The calculated Perlin effects for all conformers of compounds 1-4 as well as those measured for the major conformers of compounds 3 and 4 were analyzed by the use of the NBO analysis.}, language = {en} } @article{BaranacStojanovicTatarKleinpeteretal.2008, author = {Baranac-Stojanovic, Marija and Tatar, Jovanan and Kleinpeter, Erich and Markovic, Rade}, title = {High-Yield Synthesis of Substituted and Unsubstituted Pyridinium Salts Containing a 4-Oxothiazolidine Moiety}, year = {2008}, abstract = {A new series of unsubstituted and substituted pyridinium salts bearing a 4-oxothiazolidinyl moiety has been prepared by an efficient rearrangement of 2-(1-bromoalkylidene)thiazolidin-4-ones. The process in based on three steps, namely carbon-bromine cleavage, bromine transfer, and substitution, each induced by pyridine or its derivatives, acting as base and reactant.}, language = {en} } @article{KleinpeterKochShainyan2008, author = {Kleinpeter, Erich and Koch, Andreas and Shainyan, Bagrat A.}, title = {Cyclobutadiene dianion derivatives : Planar 4c,6e or three-dimensional 6c,6e aromaticity?}, doi = {10.1016/j.theochem.2008.05.027}, year = {2008}, abstract = {The spatial magnetic properties (Through Space NMR Shieldings - TSNMRS) of two cyclobutadiene derivatives (2 and 5) and of a number of cyclobutadiene dianion derivatives (3, 4 and 6-8) have been calculated by the GIAO perturbation method employing the Nucleus-Independent Chemical Shift (NICS) concept of P. v. Ragu{\´e} Schleyer, and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various size and direction. TSNMRS values can be successfully employed to quantify and visualize the (anti)aromaticity of the compounds studied and to discuss the influence of Li+ complexation to cyclobutadiene dianion (4a, 7 and 8) on planar 4c,6e or three-dimensional 6c,6e aromaticity.}, language = {en} }