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21Author    H. Arald Hillebrecht, G.Erhard Thiele, Alrik Koppenhöfer, Heinrich VahrenkampRequires cookie*
 Title    Kristallstruktur und Schwingungsspektren von Zn(NH 3)4(C104)2 Crystal Structure and Vibrational Spectra of Zn(N H 3)4(C104)2  
 Abstract    The title compound Z n (N H 3)4(C104)2 crystallizes in the space group F 43m with a = 10.240(1) A. The crystal structure consists of tetrahedral Z n (N H 3)4 cations and two non­ equivalent C 104 anions with crystallographic Td symmetry. The complex ions constitute an arrangement which is known from the Zintl phase M gAgAs. The Z n(N H 3)4 cations are ccp packed with perchlorate anions in octahedral and tetrahedral voids. W hereas the C 104 ions centered at tetrahedral holes do not interact with the other lattice components, the perchlo­ rate ions in the octahedral voids are connected with the ammine ligands by a hydrogen bonded three-dimensional network involving all their N, H, and O atoms. The repeating unit of this network is a N40 4(m-H)12 cube with N -H = 1.19(2)A and O -H = 1.98(2)A . Raman and IR spectra were recorded between 150 and 4000 cm -1. A ll the expected internal m odes of the com plex ions could be detected and assigned. The crystallographically different C 104 anions have nearly the same vibrational spectra, only a slight splitting o f two IR m odes is observed. 
  Reference    Z. Naturforsch. 49b, 1163—1168 (1994); eingegangen am 25. März 1994 
  Published    1994 
  Keywords    Zinc Am m ine, Perchlorate, Cubic Structure, Hydrogen Bonds, Vibrational Spectra 
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 TEI-XML for    default:Reihe_B/49/ZNB-1994-49b-1163.pdf 
 Identifier    ZNB-1994-49b-1163 
 Volume    49 
22Author    Hendrik Möller, Ellen Suchanek, HeinzDieter Lutz, Werner PaulusRequires cookie*
 Title    Neutronenbeugungs-Untersuchung von M g(I03)2*4H 20 -Einkristallen Neutron Diffraction Studies on M g (I0 3 )2 -4H 20 Single Crystals  
 Abstract    The crystal structure of M g (I 0 3)2-4 H 20 has been determined by neutron single crystal diffraction (P2j/c, Z = 2, R = 2,2% on the basis of 1107 observed reflections). M g (I 0 3)2-4 H 20 forms a layered structure built up of octahedral M g(H 20) 4(I 0 3)2 units linked by hydrogen bonds. The two crystallographically different water m olecules are in­ volved in asymmetric, nearly linear hydrogen bonds to adjacent iodate ions (vOD of matrix isolated HDO: 2480, 2475, 2425 und 2412 cm -1, IR spectroscopic data, 90 K). The strength of the hydrogen bonds as well as that of other iodate hydrates is discussed in terms o f both the synergetic effect and Brown's bond valences. 
  Reference    Z. Naturforsch. 49b, 1334—1338 (1994); eingegangen am 2. Mai 1994 
  Published    1994 
  Keywords    Magnesium Iodate Tetrahydrate, Crystal Structure, Neutron Diffraction Studies, Hydrogen Bonds 
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 TEI-XML for    default:Reihe_B/49/ZNB-1994-49b-1334.pdf 
 Identifier    ZNB-1994-49b-1334 
 Volume    49 
23Author    BisacetonitrilRequires cookie*
 Title    Kristallstruktur von Hydrogenoxonium-Hexachloroantimonat  
 Abstract    The formation of hydrogen bonds to acetonitrile molecules lends stability to the hitherto un­ known hydrogenoxonium hexachloroantimonate H30 +SbCl6_ . The structure of H30 +SbCl6~ • 2 CH3CN was determined on a single crystal. It crystallises in the orthorhombic space group Pmn2(1) (Nr. 31) with Z = 2, a = 1 12,7(1),b = 988,8(1) and c = 1036,5(1) pm. 
  Reference    Z. Naturforsch. 54b, 377—380 (1999); eingegangen am 2. Dezember 1998 
  Published    1999 
  Keywords    Hydrogenoxonium Hexachloroantimonate Bisacetonitrile, Crystal Structure, Raman Data, Hydrogen Bonds 
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 TEI-XML for    default:Reihe_B/54/ZNB-1999-54b-0377.pdf 
 Identifier    ZNB-1999-54b-0377 
 Volume    54 
24Author    Z. NaturforschRequires cookie*
 Title    Structure of the 2-Pyrrolidinone Monohydrate  
 Abstract    The X-ray crystal structure of the 1:1 adduct shows a complicated network of water and 2-pyrrolidinone molecules where the carbonyl oxygen atom of 2-pyrrolidinone forms hy­ drogen bonds with protons of two separate water molecules and the NH proton of the 2-pyrrolidinone molecule interacts with the oxygen atom of a third water molecule. 
  Reference    Z. Naturforsch. 54b, 1598—1601 (1999); received July 27 1999 
  Published    1999 
  Keywords    2-Pyrrolidinone, Water, Crystal Structure, Hydrogen Bond, Binary Mixture 
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 TEI-XML for    default:Reihe_B/54/ZNB-1999-54b-1598.pdf 
 Identifier    ZNB-1999-54b-1598 
 Volume    54 
25Author    Masao Hashimoto, Takahiro Isono, Noriko Yomesaka, Haruo Niki, Hiroshi Kyan, Takeshi HamagawaRequires cookie*
 Title    Reorientation of the CC1 3 Group in Chloral 4-Chlorobenzyl- hemiacetal. A Pulsed 35 C1 NQR and X-ray Study  
 Abstract    The crystal structure of the title compound was determined at 291 K: monoclinic, space group C^h-P21/n, Z = 4, a = 1693.2(1), 6 = 579.3(1), c = 1232.5(1) pm, and ß = 107.21 (1)°, R = 0.0415. A sharp decrease of of Cl NQR found at T> 270 K for the CC13 group is attributed to the reorientation of the group over a potential barrier of ca. 50 kJ/mol. Intermolecular interactions between the CC13 and the neighboring atoms seem to dominate the magnitude of the potential barrier. T{~ 1 of the 35 C1 NQR of the Cl atom on the benzene ring obeyed the T 2 law well in the range 80 < T/K <270, while at T>280 K it deviated from the T 2 law. 
  Reference    Z. Naturforsch. 47a, 293—298 (1992); received July 25 1991 
  Published    1992 
  Keywords    Crystal structure, Hydrogen bond, Chlorine NQR, Spin lattice relaxation, Atom-atom potential method 
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 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0293.pdf 
 Identifier    ZNA-1992-47a-0293 
 Volume    47 
26Author    B. N. Figgis, E. S. Kucharski, M. VrtisRequires cookie*
 Title    Spin Transfer through Hydrogen Bonding in [CO(NH 3 ) S (OH 2 )| |Cr(CN) 6 | ?  
 Abstract    A polarised-neutron diffraction experiment on [Co(NH 3) 5 (H 2 0)][Cr(CN) 6 ] shows the unexpected features of spin populations on the cobalt ((0.5(2) e) and the "ammine" hydrogen (0.8(1) e in total) atoms. A local density approximation DV-Xa calculation on a unit that models the molecular geometry in the crystal returns features that are broadly in agreement with the experiment. The calculation also reproduces the major features of a charge density experiment on the complex, including the low (+1.6 e) charges on the ions, in place of the formal ±3 e. 
  Reference    Z. Naturforsch. 48a, 123—126 (1993); received October 14 1991 
  Published    1993 
  Keywords    Spin density, Hydrogen bond, Local density approximation calculation, Charge den-sity, Spin transfer 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0123.pdf 
 Identifier    ZNA-1993-48a-0123 
 Volume    48 
27Author    Hiroshi Miyoshi, Keizo Horiuchi, Narumi Sakagami, Kenichi Okamoto, Ryuichi IkedaRequires cookie*
 Title    C1 NQR, *H NMR, and X-Ray Diffraction Studies in a Hydrogen Bonded Complex Na 2 PtCl 6 * 6H z O  
 Abstract    The 35 C1 NQR frequencies, spin-lattice relaxation time and X H NMR relaxation time were measured on crystalline Na 2 PtCl 6 • 6H z O at 77-350 K. The presence of three nonequivalent chlo-rine sites found by X-ray diffraction measurement is in agreement with the observed three NQR lines, which have different temperature dependences attributable to differences in the direction of H-bonding with water molecules. The three NQR lines correspond to three kinds of chlorines with different Pt-Cl distances and H-bond directions. 
  Reference    Z. Naturforsch. 53a, 603—607 (1998); received October 31 1997 
  Published    1998 
  Keywords    CI NQR, X-Ray Diffraction, Spin-Lattice Relaxation, Quadrupole Coupling Constant, Hydrogen Bond 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0603.pdf 
 Identifier    ZNA-1998-53a-0603 
 Volume    53 
28Author    Takahiro Ueda, Shigenori Nagatomo, Hirotsugu Masui, Nobuo Nakamura, Shigenobu HayashiRequires cookie*
 Title    Hydrogen Bonds in Crystalline Imidazoles Studied by 15 N NMR and ab initio MO Calculations  
 Abstract    Intermolecular hydrogen bonds of the type N-H...N in crystals of imidazole and its 4-substituted and 4,5-disubstituted derivatives were studied by 15 N CP/MAS NMR and an ab initio molecular orbital (MO) calculation. In the 15 N CP/MAS NMR spectrum of each of the imidazole derivatives, two peaks due to the two different functional groups, >NH and =N-, were observed. The value of the I 5 N isotrop-ic chemical shift for each nitrogen atom depends on both the length of the intermolecular hydrogen bond and the kind of the substituent or substituents. It was found that the difference between the experimen-tal chemical shifts of >NH and =N-varies predominantly with the hydrogen bond length but does not show any systematic dependence on the kind of substituent. The ab initio MO calculations suggest that the hydrogen bond formation influences the 15 N isotropic chemical shift predominantly, and that the difference between the 15 N isotropic chemical shift of >NH and =N-varies linearly with the hydrogen bond length. 
  Reference    Z. Naturforsch. 54a, 437—442 (1999); received March 31 1999 
  Published    1999 
  Keywords    15 N CP/MAS NMR, Imidazoles, Hydrogen Bond, 15 N Chemical Shift, ab initio MO Calculation 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0437.pdf 
 Identifier    ZNA-1999-54a-0437 
 Volume    54 
29Author    Takahiro Ueda, Nobuo NakamuraRequires cookie*
 Title    Nature of Hydration Water in (±)-Tris(ethylenediamine)cobalt(III) Chloride Hydrate, (±)-[Co(en) 3 ]Cl 3 -/iH 2 0, as Studied by *H, 2 H, and 17 O Solid State NMR  
 Abstract    The static and dynamics properties of hydration water molecules in (±)-[Co(en) 3 ]Cl 3 were studied by means of 'H, 2 H, and ,7 0 solid state NMR. By 'H pulsed field gradient (PFG) NMR the apparent diffusion coefficient of mobile water through a micropore along the crystalline unique c-axis was found to be 1.0 x 10~ 9 m 2 s -1 . The 2 H NMR spectrum at 141 K consists of two components, one being a Pake doublet corresponding to a quadrupole coupling constant (QCC) of (226 ± 2) kHz and an asymmetry parameter of the electric field gradient 77 of 0.08 ± 0.01, and another being a Gaussian line with a linewidth of 3.5 kHz. The 17 0 NMR spectrum at 300 K also consists of a narrow Gaussian peak and a broad powder pattern with a second order quadrupole effect corresponding to QCC = (6.3 ± 0.5) MHz and 77 = 0.55±0.02. The broad and narrow components are assigned to water molecules accommodated at general 12g positions and special 2a and 2b positions in the trigonal lattice with space group Plcl. From the ratio of the populations at these positions their potential energy difference was estimated to be between (2.7 ±0.1) and (3.5 ± 0.1) kJmol -1 . The 2 H NMR spectrum at room temperature indicates a finite quadrupole interaction which is attributable to the rapid rotation of water molecule about the molecular C 2 -axis. When the water content exceeds 2.7, the QCC is reduced sharply to (5.0 ±0.1) kHz at 285 K, suggesting that there occurs rapid rotation of water and rapid exchange of 2 H between nonequivalent positions. 
  Reference    Z. Naturforsch. 55a, 362—368 (2000); received August 23 1999 
  Published    2000 
  Keywords    (±)-[Co(en) 3 ]Cl 3, Absorbed Water, Molecular Motion, Hydrogen Bond, Quadrupole Interaction 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0362.pdf 
 Identifier    ZNA-2000-55a-0362 
 Volume    55