@article{MovahedifarModarresiAlamKleinpeteretal.2017,
  author    = {Movahedifar, Fahimeh and Modarresi-Alam, Ali Reza and Kleinpeter, Erich and Schilde, Uwe},
  title     = {Dynamic H-1-NMR study of unusually high barrier to rotation about the partial C-N double bond in N,N-dimethyl carbamoyl 5-aryloxytetrazoles},
  series = {Journal of molecular structure},
  volume    = {1133},
  journal   = {Journal of molecular structure},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0022-2860},
  doi       = {10.1016/j.molstruc.2016.12.010},
  pages     = {244 -- 252},
  year      = {2017},
  abstract  = {The synthesis of new N,N-dimethyl carbamoyl 5-aryloxytetrazoles have been reported. Their dynamic H-1-NMR via rotation about C-N bonds in moiety of urea group [a; CO-NMe2 and b; (2-tetrazolyl)N-CO rotations] in the solvents CDCl3 (223-333 K) and DMSO (298-363 K) is studied. Accordingly, the free energies of activation, obtained 16.5 and 16.9 kcal mol(-1) respectively, attributed to the conformational isomerization about the Me2N-C=O bond (a rotation). Moreover, a and b barrier to rotations in 5-((4-methylphenoxy)-N,N-dimethyl-2H-tetrazole-2-carboxamide (P) also were computed at level of B3LYP using 6-311++G** basis set. The optimized geometry parameters are in good agreement with X-ray structure data. The computation of energy barrier for a and b was determined 16.9 and 2.5 kcal mol(-1), respectively. The former is completely in agreement with the result obtained via dynamic NMR. X-ray structure analysis data demonstrate that just 2-acylated tetrazole was formed in the case of 5-(p-tolyloxy)-N,N-dimethyl-2H-tetrazole-2-carboxamide. X-ray data also revealed a planar trigonal orientation of the Me2N group which is coplanar to carbonyl group with the partial double-bond C-N character. It also demonstrates the synperiplanar position of C=O group with tetrazolyl ring. On average, in solution the plane containing carbonyl bond is almost perpendicular to the plane of the tetrazolyl ring (because of steric effects as confirmed by B3LY12/6-311++G**) while the plane containing Me2N group is coplanar with carbonyl bond which is in contrast with similar urea derivatives and it demonstrates the unusually high rotational energy barrier of these compounds. (C) 2016 Elsevier B.V. All rights reserved.},
  language  = {en}
}
@article{GrunwaldKellingHoldtetal.2017,
  author    = {Grunwald, Nicolas and Kelling, Alexandra and Holdt, Hans-J{\"u}rgen and Schilde, Uwe},
  title     = {The crystal structure of 1,1\&\#8242;-bisisoquinoline, C18H12N2},
  series = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials ; New crystal structures},
  volume    = {232},
  journal   = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials ; New crystal structures},
  publisher = {De Gruyter},
  address   = {Berlin},
  issn      = {1433-7266},
  doi       = {10.1515/ncrs-2017-0088},
  pages     = {839 -- 841},
  year      = {2017},
  abstract  = {C18H12N2, tetragonal, I4(1)/a (no. 88), a = 13.8885(6) angstrom, c = 13.6718(6) angstrom, V = 2637.2(3) angstrom(3), Z = 8, R-gt(F) = 0.0295, wR(ref)(F-2) = 0.0854, T = 210 K.},
  language  = {en}
}
@article{MondalHovestadtDeyetal.2017,
  author    = {Mondal, Suvendu Sekhar and Hovestadt, Maximilian and Dey, Subarna and Paula, Carolin and Glomb, Sebastian and Kelling, Alexandra and Schilde, Uwe and Janiak, Christoph and Hartmann, Martin and Holdt, Hans-J{\"u}rgen},
  title     = {Synthesis of a partially fluorinated ZIF-8 analog for ethane/ethene separation},
  series = {CrystEngComm},
  volume    = {19},
  journal   = {CrystEngComm},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1466-8033},
  doi       = {10.1039/c7ce01438d},
  pages     = {5882 -- 5891},
  year      = {2017},
  abstract  = {The separation of ethane/ethene mixtures (as well as other paraffin/olefin mixtures) is one of the most important but challenging processes in the petrochemical industry. In this work, we report the synthesis of ZIF-318, isostructural to ZIF-8 but built from the mixed linkers of 2-methylimidazole (L1) and 2-trifluoromethylimidazole (L2) (ZIF-318 = [(Zn(L1)(L2)](n)). The synthesis has been optimized to proceed without ZnO-formation. Using only the L2 linker under solvothermal conditions afforded ZnO-embedded in the H-bonded and non-porous coordination polymer ZnO@[Zn-2(L2)(2)(HCOO)(OH)](n). The slight differences in the size of the substituents (-CH3 vs. -CF3) possibly in combination with different electronic inductive effects led to small but significant changes to the pore size and properties respectively, though the effective pore opening (aperture) size of ZIF-318 remained the same in comparison with ZIF-8. ZIF-318 is chemically (boiling water, methanol, benzene, and wide pH range at room temperature for 1 day), thermally (up to 310 degrees C) stable, and more hydrophobic than ZIF-8 which is proven by contact angle measurement. ZIF-318 can be activated for N-2, CO2, CH4, H-2, ethane, ethane, propane, and propene gases sorptions. Consequently, in breakthrough experiments, the ethane/ethene mixtures can be separated.},
  language  = {en}
}
@article{BrietzkeDietzKellingetal.2017,
  author    = {Brietzke, Thomas Martin and Dietz, Thomas and Kelling, Alexandra and Schilde, Uwe and Bois, Juliana and Kelm, Harald and Reh, Manuel and Schmitz, Markus and Koerzdoerfer, Thomas and Leimk{\"u}hler, Silke and Wollenberger, Ulla and Krueger, Hans-Joerg and Holdt, Hans-J{\"u}rgen},
  title     = {The 1,6,7,12-Tetraazaperylene Bridging Ligand as an Electron Reservoir and Its Disulfonato Derivative as Redox Mediator in an Enzyme-Electrode Process},
  series = {Chemistry - a European journal},
  volume    = {23},
  journal   = {Chemistry - a European journal},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {0947-6539},
  doi       = {10.1002/chem.201703639},
  pages     = {15583 -- 15587},
  year      = {2017},
  abstract  = {The homodinuclear ruthenium(II) complex [{Ru(l-N4Me2)}(2)(-tape)](PF6)(4) {[1](PF6)(4)} (l-N4Me2=N,N-dimethyl-2,11-diaza[3.3](2,6)-pyridinophane, tape=1,6,7,12-tetraazaperylene) can store one or two electrons in the energetically low-lying * orbital of the bridging ligand tape. The corresponding singly and doubly reduced complexes [{Ru(l-N4Me2)}(2)(-tape(.-))](PF6)(3) {[2](PF6)(3)} and [{Ru(l-N4Me2)}(2)(-tape(2-))](PF6)(2) {[3](PF6)(2)}, respectively, were electrochemically generated, successfully isolated and fully characterized by single-crystal X-ray crystallography, spectroscopic methods and magnetic susceptibility measurements. The singly reduced complex [2](PF6)(3) contains the -radical tape(.-) and the doubly reduced [3](PF6)(2) the diamagnetic dianion tape(2-) as bridging ligand, respectively. Nucleophilic aromatic substitution at the bridging tape in [1](4+) by two sulfite units gave the complex [{Ru(l-N4Me2)}(2){-tape-(SO3)(2)}](2+) ([4](2+)). Complex dication [4](2+) was exploited as a redox mediator between an anaerobic homogenous reaction solution of an enzyme system (sulfite/sulfite oxidase) and the electrode via participation of the low-energy *-orbital of the disulfonato-substituted bridging ligand tape-(SO3)(2)(2-) (E-red1=-0.1V versus Ag/AgCl/1m KCl in water).},
  language  = {en}
}
@article{AbouserieZehbeMetzneretal.2017,
  author    = {Abouserie, Ahed and Zehbe, Kerstin and Metzner, Philipp and Kelling, Alexandra and G{\"u}nter, Christina and Schilde, Uwe and Strauch, Peter and K{\"o}rzd{\"o}rfer, Thomas and Taubert, Andreas},
  title     = {Alkylpyridinium Tetrahalidometallate Ionic Liquids and Ionic Liquid Crystals: Insights into the Origin of Their Phase Behavior},
  series = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe},
  journal   = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1434-1948},
  doi       = {10.1002/ejic.201700826},
  pages     = {5640 -- 5649},
  year      = {2017},
  abstract  = {Six N-alkylpyridinium salts [CnPy](2)[MCl4] (n = 4 or 12 and M = Co, Cu, Zn) were synthesized, and their structure and thermal properties were studied. The [C4Py](2)[MCl4] compounds are monoclinic and crystallize in the space group P2(1)/n. The crystals of the longer chain analogues [C12Py](2)[MCl4] are triclinic and crystallize in the space group P (1) over bar. Above the melting temperature, all compounds are ionic liquids (ILs). The derivatives with the longer C12 chain exhibit liquid crystallinity and the shorter chain compounds only show a melting transition. Consistent with single-crystal analysis, electron paramagnetic resonance spectroscopy suggests that the [CuCl4](2-) ions in the Cu-based ILs have a distorted tetrahedral geometry.},
  language  = {en}
}
@article{AbouserieZehbeMetzneretal.2017,
  author    = {Abouserie, Ahed and Zehbe, Kerstin and Metzner, Philipp and Kelling, Alexandra and G{\"u}nter, Christina and Schilde, Uwe and Strauch, Peter and K{\"o}rzd{\"o}rfer, Thomas and Taubert, Andreas},
  title     = {Alkylpyridinium Tetrahalidometallate Ionic Liquids and Ionic Liquid Crystals: Insights into the Origin of Their Phase Behavior},
  series = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe},
  journal   = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1434-1948},
  doi       = {10.1002/ejic.201700826},
  pages     = {5640 -- 5649},
  year      = {2017},
  abstract  = {Six N-alkylpyridinium salts [CnPy](2)[MCl4] (n = 4 or 12 and M = Co, Cu, Zn) were synthesized, and their structure and thermal properties were studied. The [C4Py](2)[MCl4] compounds are monoclinic and crystallize in the space group P2(1)/n. The crystals of the longer chain analogues [C12Py](2)[MCl4] are triclinic and crystallize in the space group P (1) over bar. Above the melting temperature, all compounds are ionic liquids (ILs). The derivatives with the longer C12 chain exhibit liquid crystallinity and the shorter chain compounds only show a melting transition. Consistent with single-crystal analysis, electron paramagnetic resonance spectroscopy suggests that the [CuCl4](2-) ions in the Cu-based ILs have a distorted tetrahedral geometry.},
  language  = {en}
}
@misc{GrunwaldKellingHoldtetal.2017,
  author    = {Grunwald, Nicolas and Kelling, Alexandra and Holdt, Hans-J{\"u}rgen and Schilde, Uwe},
  title     = {The crystal structure of 1,1′-bisisoquinoline, C18H12N2},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-401952},
  pages     = {3},
  year      = {2017},
  abstract  = {C18H12N2, tetragonal, I41/a (no. 88), a=13.8885(6) {\AA}, c=13.6718(6) {\AA}, V =2637.2(3) {\AA}3, Z =8, Rgt(F)=0.0295, wRref(F2)=0.0854, T =210 K. CCDC no.: 631823},
  language  = {en}
}
@article{GrunwaldKellingHoldtetal.2017,
  author    = {Grunwald, Nicolas and Kelling, Alexandra and Holdt, Hans-J{\"u}rgen and Schilde, Uwe},
  title     = {The crystal structure of 1,1′-bisisoquinoline, C18H12N2},
  series = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials. New crystal structures},
  volume    = {232},
  journal   = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials. New crystal structures},
  number    = {5},
  publisher = {de Gruyter},
  address   = {Berlin},
  doi       = {10.1515/ncrs-2017-0088},
  pages     = {839 -- 841},
  year      = {2017},
  abstract  = {C18H12N2, tetragonal, I41/a (no. 88), a=13.8885(6) {\AA}, c=13.6718(6) {\AA}, V =2637.2(3) {\AA}3, Z =8, Rgt(F)=0.0295, wRref(F2)=0.0854, T =210 K. CCDC no.: 631823},
  language  = {en}
}
@misc{SchildePazOrtiz2017,
  author    = {Schilde, Uwe and Paz, Christian and Ortiz, Leandro},
  title     = {Crystal structure of erioflorin isolated from Podanthus mitiqui (L.)},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-401832},
  pages     = {4},
  year      = {2017},
  abstract  = {The title compound, erioflorin, C19H24O6 [systematic name: (1aR,3S,4Z,5aR,8aR,9R,10aR)-1a, 2,3,5a, 7,8,8a, 9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxooxireno[5,6] cyclodeca[1,2-b]furan-9-yl methacrylate], is a tricyclic germacrane sesquiterpene lactone, which was isolated from Podanthus mitiqui (L.). The compound crystallizes in the space group P2(1)2(1)2(1), and its molecular structure consists of a methacrylic ester of a ten-membered ring sesquiterpenoid annelated with an epoxide and a butyrolactone. The structure is stabilized by one intramolecular C-H center dot center dot center dot O hydrogen bond. An O-H center dot center dot center dot O hydrogen bond and further C-H center dot center dot center dot O interactions can be observed in the packing.},
  language  = {en}
}
@article{SchildePazOrtiz2017,
  author    = {Schilde, Uwe and Paz, Christian and Ortiz, Leandro},
  title     = {Crystal structure of erioflorin isolated from Podanthus mitiqui (L.)},
  series = {Acta Crystallographica Section E : Crystallographic Communications},
  volume    = {73},
  journal   = {Acta Crystallographica Section E : Crystallographic Communications},
  number    = {3},
  publisher = {International Union of Crystallography},
  address   = {Chester},
  doi       = {10.1107/S2056989017001700},
  pages     = {334 -- 337},
  year      = {2017},
  abstract  = {The title compound, erioflorin, C19H24O6 [systematic name: (1aR,3S,4Z,5aR,8aR,9R,10aR)-1a, 2,3,5a, 7,8,8a, 9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxooxireno[5,6] cyclodeca[1,2-b]furan-9-yl methacrylate], is a tricyclic germacrane sesquiterpene lactone, which was isolated from Podanthus mitiqui (L.). The compound crystallizes in the space group P2(1)2(1)2(1), and its molecular structure consists of a methacrylic ester of a ten-membered ring sesquiterpenoid annelated with an epoxide and a butyrolactone. The structure is stabilized by one intramolecular C-H center dot center dot center dot O hydrogen bond. An O-H center dot center dot center dot O hydrogen bond and further C-H center dot center dot center dot O interactions can be observed in the packing.},
  language  = {en}
}
@misc{MirskovaAdamovichMirskovetal.2017,
  author    = {Mirskova, Anna N. and Adamovich, Sergey N. and Mirskov, Rudolf G. and Schilde, Uwe},
  title     = {Reaction of pharmacological active tris-(2-hydroxyethyl)ammonium 4-chlorophenylsulfanylacetate with ZnCl2 or NiCl2},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-401099},
  pages     = {5},
  year      = {2017},
  abstract  = {The reaction of pharmacological active protic ionic liquid tris-(2-hydroxyethyl)ammonium 4-chlorophenylsulfanylacetate H + N(CH 2 CH 2 OH) 3 ∙ ( - OOCCH 2 SC 6 H 4 Cl-4) (1) with zinc or nickel chloride in a ratio of 2:1 affords stable at room temperature powder-like adducts [H + N(CH 2 CH 2 OH) 3 ] 2 ∙ [M(OOCCH 2 SC 6 H 4 Cl-4) 2 Cl 2 ] 2- , M = Zn (2), Ni (3). By recrystallization from aqueous alcohol compound 2 unexpectedly gives Zn(OOCCH 2 SC 6 H 4 Cl-4) 2 ∙ 2H 2 O (4). Unlike 2, compound 3 gives crystals [N(CH 2 CH 2 OH) 3 ] 2 Ni 2+ · [ - OOCCH 2 SC 6 H 4 Cl-4] 2 (5), which have a structure of metallated ionic liquid. The structure of 5 has been proved by X-ray diffraction analysis. It is the first example of the conversion of a protic ionic liquid into potentially biological active metallated ionic liquid (1 → 3 → 5).},
  language  = {en}
}
@misc{AdamovichMirskovaMirskovetal.2017,
  author    = {Adamovich, Sergey N. and Mirskova, Anna N. and Mirskov, Rudolf G. and Schilde, Uwe},
  title     = {Synthesis and crystal structure of 1,4,10,13-tetraoxa-7,16-diazoniumcyclo-octadecane bis(4-chloro-2-methyl-phenoxyacetate)},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-400905},
  pages     = {4},
  year      = {2017},
  abstract  = {The title compound was prepared by the reaction of 1,4,10,13-tetraoxa-7,16-diazacyclo-octadecane with 4-chloro-2-methyl-phenoxyacetic acid in a ratio of 1:2. The structure has been proved by the data of elemental analysis, IR spectroscopy, NMR ( 1 H, 13 C) technique and by X-ray diffraction analysis. Intermolecular hydrogen bonds between the azonium protons and oxygen atoms of the carboxylate groups were found. Immunoactive properties of the title compound have been screened. The compound has the ability to suppress spontaneous and Con A-stimulated cell proliferation in vitro and therefore can be considered as immunodepressant.},
  language  = {en}
}
@misc{ZehbeKolloscheLardongetal.2017,
  author    = {Zehbe, Kerstin and Kollosche, Matthias and Lardong, Sebastian and Kelling, Alexandra and Schilde, Uwe and Taubert, Andreas},
  title     = {Ionogels based on poly(methyl methacrylate) and metal-containing ionic liquids},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-400607},
  pages     = {16},
  year      = {2017},
  abstract  = {Ionogels (IGs) based on poly(methyl methacrylate) (PMMA) and the metal-containing ionic liquids (ILs) bis-1-butyl-3-methlimidazolium tetrachloridocuprate(II), tetrachloride cobaltate(II), and tetrachlorido manganate(II) have been synthesized and their mechanical and electrical properties have been correlated with their microstructure. Unlike many previous examples, the current IGs show a decreasing stability in stress-strain experiments on increasing IL fractions. The conductivities of the current IGs are lower than those observed in similar examples in the literature. Both effects are caused by a two-phase structure with micrometer-sized IL-rich domains homogeneously dispersed an IL-deficient continuous PMMA phase. This study demonstrates that the IL-polymer miscibility and the morphology of the IGs are key parameters to control the (macroscopic) properties of IGs.},
  language  = {en}
}
@misc{KoenigKellingSchildeetal.2017,
  author    = {K{\"o}nig, Jana and Kelling, Alexandra and Schilde, Uwe and Strauch, Peter},
  title     = {[µ2-O,O′,Oʺ,Oʺ′-Bis(1,2-dithiooxalato-S,S′)nickel(II)]bis[-O,O′-bis(1,2-dithiooxalato-S,S′)-nickel(II)pentaquaholmium(III)]hydrate, [Ho2Ni3(dto)6(H2O)10]},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-400598},
  pages     = {5},
  year      = {2017},
  abstract  = {Planar bis(1,2-dithiooxalato)nickelate(II), [Ni(dto)]2- reacts in aqueous solutions with lanthanide ions (Ln3+) to form pentanuclear, hetero-bimetallic complexes of the general composition [{Ln(H2O)n}2{Ni(dto)2}3]·xH2O. (n = 4 or 5; x = 9-12). The complex [{Ho(H2O)5}2{Ni(dto)2}3]·10H2O, Ho2Ni3, was synthesized and characterized by single crystal X-ray structure analysis and powder diffraction. The Ho2Ni3 complex crystallizes as monoclinic crystals in the space group P21/c. The channels and cavities, appearing in the crystal packing of the complex molecules, are occupied by a varying amount of non-coordinated water molecules.},
  language  = {en}
}