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1Author    A. Müller, N. Mohan, H. BöggeRequires cookie*
 Title    Molekül-und Elektronenstruktur des Thioheteroanions [S2 WS2CoS2WS2] 2 - Molecular and Electronic Structure of the Thiohetero Anion [S2WS2CoS2WS2] 2  
 Abstract    The crystal and molecular structure of [(C6H5)4P]2[Co(WS4)2] was determined from single crystal X-ray diffraction data (space group P2i/c with a = 18.542(4), b — 15.443(2), c= 18.713(2) A, /?= 108.73(1)°, Z = 4). In the complex anion Co is coordinated by two bidentate chelating WS4 2 -anions, with a nearly tetrahedral surrounding of Co. The bond lengths in the planar metal sulfur ring CoS2W are Co-S = 2.26 A and W-S = 2.22 A, while the terminal W-S bonds are 2.14 A. 
  Reference    Z. Naturforsch. 33b, 978—982 (1978); eingegangen am 8. Mai 1978 
  Published    1978 
  Keywords    Crystal Structure, Molecular Structure, Thiohetero Anion, Electronic Structure 
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 TEI-XML for    default:Reihe_B/33/ZNB-1978-33b-0978.pdf 
 Identifier    ZNB-1978-33b-0978 
 Volume    33 
2Author    Achim Müller, Winfried Hellmann, Uwe Schimanski, Rainer Jostes, WilliamE. NewtonRequires cookie*
 Title    On the Central Role of Sulfur in Multi Metal Aggregates with Different Electron Populations: [S2WS2CoS2WS2]' 1 - (n -2, 3)  
 Abstract    The hetero metal sulfur aggregates [Co(WS4)2] n ~ (with variable electron popula-tion: n = 2, 3) could be isolated as salts and characterized by physical measurements (in-cluding X-ray structure analysis). Experimental and theoretical investigations show that due to a strong metal -> ligand electron delocalisation WS4 2-(like M0S4 2 -) is a non-innocent ligand and that the additional charge upon reduction is located mainly at the S atoms of the ligand system. 
  Reference    Z. Naturforsch. 38b, 528—529 (1983); eingegangen am 12. November 1982 
  Published    1983 
  Keywords    Preparation, Crystal Structure, Molecular Structure, Electronic Structure, Thioanions 
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 TEI-XML for    default:Reihe_B/38/ZNB-1983-38b-0528_n.pdf 
 Identifier    ZNB-1983-38b-0528_n 
 Volume    38 
3Author    Dirk Johrendt, Albrecht MewisRequires cookie*
 Title    The Electronic Structure o f Ternary Transition Metal Pnictides. I. AlBo-Variants  
 Abstract    The electronic structure and bonding of some ternary AlB2-type compounds AMX (A=2a-, X=5b-element, M=transition metal) were studied by means of Extended-Hückel and TB-LMTO-ASA calculations. Previous geometric stability criteria of the AIB2 structure have been extended, and reasons for some structural peculiarities and distortions are given. A simple orbital interaction scheme based on local symmetry is used as starting point to investigate the electronic properties of these compounds, whereas the band structures of the ZrBeSi-type SrPdAs and the Peierls-distorted variants CaPdAs and BaPdP are described in more detail. The results of calculations and resistivity measurements are discussed within the scope of Zintl's concept under consideration of the transition metal d-orbitals. It turns out that these solids can be described as metallic Zintl compounds. 
  Reference    Z. Naturforsch. 51b, 655—664 (1996); eingegangen am 6. November 1995 
  Published    1996 
  Keywords    Ternary Pnictides, Electronic Structure, Stability Criteria, Zintl Concept 
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 TEI-XML for    default:Reihe_B/51/ZNB-1996-51b-0655.pdf 
 Identifier    ZNB-1996-51b-0655 
 Volume    51 
4Author    Achim Müller, Stephan Dillinger3, Erich Krickemeyer3, Hartmut Bögge3, Winfried Plass3, Anja Stammler3, RobertC. HaushalterbRequires cookie*
 Title    A Further Example for the Validity of the Concept of Unit Construction in Polyoxometalate Chemistry  
 Abstract    The compound Na7[NaC{(M 0V20 4)3()U2-0 H)3H(PhP03)4}2] • 2 N2H4-26 H20 (formu­ lation with respect to the aggregate in the crystal) has been synthesized and character­ ized by single-crystal X-ray structure analysis (which alone does not allow the determi­ nation of the formula), UV/Vis/NIR/IR, 31 P{1H}, 'H and 23Na NMR spectroscopy as well as magnetic susceptibility measurements. The compound is formed under similar conditions as (NH2Me2)6[H2C(Mov204)604(/i2-C)H)i2(MoVIC)3)4]-Correspondingly, both cluster frame­ works are built up by the same {(Mov204)3(/i2-OH)3}3+ units. 
  Reference    Z. Naturforsch. 52b, 1301—1306 (1997); received June 30 1997 
  Published    1997 
  Keywords    Cluster, Polyoxomolybdates, Self-assembly, Unit Construction, Electronic Structure 
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 TEI-XML for    default:Reihe_B/52/ZNB-1997-52b-1301.pdf 
 Identifier    ZNB-1997-52b-1301 
 Volume    52 
5Author    H.-D Amberger, R. D. Fischer, B. KanellakopulosRequires cookie*
 Title    of Uranium(rV) -tetracyclopentadienide  
 Abstract    Some significant features of the low-energy part of the crystal field (=CF) splitting pattern of the organometallic 5f 2 -system (^ 5 -C5Hs)4U(IV) can be deduced from the tem-perature dependence of the magnetic susceptibility which has been measured on poly-crystalline samples between 1.1 and 298 K. The results of model calculations performed independently on the basis of three different semi-empirical approaches are compatible with the deductions from the experiments and allow estimates of the sign and order of magnitude of quantities like the CF-splitting parameters B4 0 and Bö 0 viz. the (averaged) angular overlap parameters ea and e" and of the valence state ionisation potential of the 5f-electrons. Anticipating a rather weakly perturbed tetrahedral CF, the observed magnetic properties may be satisfactorily simulated if the six lowest-lying first-order CF-states and one common scaling factor are accounted for. 
  Reference    (Z. Naturforsch. 31b, 12—21 [1976]; received July 17 1975) 
  Published    1976 
  Keywords    Uranium-tetracyclopentadienide, Susceptibility, Model Calculations, Crystal Field Splitting Pattern, Electronic Structure 
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 TEI-XML for    default:Reihe_B/31/ZNB-1976-31b-0012.pdf 
 Identifier    ZNB-1976-31b-0012 
 Volume    31 
6Author    V. Hauptgruppe, Vi, Susanne Elbel, HeindirkTom Dieck, Reinhard DemuthRequires cookie*
 Title    Photoelektronenspektren von Verbindungen der  
 Abstract    Methyl-und Trifluormethyl-Cyanphosphine, MeKP(CN)3_n und (CF3)MP(CN)3.,l (n = 0,1, 2, 3) Photoelectron Spectra of Group V Compounds, VI 1 Methyl-and Trifluoromethyl-Cyanophosphines, MenP(CN)3_" and (CF3))iP(CN)3.)l (» = 0, 1, 2, 3) The He I photoelectron spectra of the series R"P(CN)3_n (R = Me, CF3; n = 0, 1, 2, 3) and of Me2ECN (E = N, P, As) are interpreted. The PE assignments are based on the comparison with the PE data of analogous halogeno and hydrogen derivatives as well as related cyano compounds and on simple MO considerations (composite molecule-ap-proach). Hyperconjugative and inductive effects of the substituents CN, Me, F, Cl, and especially CF3 are assessed. The various effects of changing substituents or central atoms within the series are used to confirm the interpretation. The differing electronic structures of halogeno and cyano (pseudohalogeno) compounds are discussed on the basis of their PE spectra. 
  Reference    (Z. Naturforsch. 31b, 1472—1479 [1976]; eingegangen am 3. August 1976) 
  Published    1976 
  Keywords    PE Assignment, Substituent Effects, MO Models, Electronic Structures, Symmetry Properties 
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 TEI-XML for    default:Reihe_B/31/ZNB-1976-31b-1472.pdf 
 Identifier    ZNB-1976-31b-1472 
 Volume    31 
7Author    Olefine, Hans-Dieter Hausen, Christian Bessenbacher, Wolfgang KaimRequires cookie*
 Title    Elektronenreiche  
 Abstract    Struktur und Elektrontransfer-Reaktivität des cyclisch <7/7r-hyperkonjugierten Carbosilans 3,3,6,6-Tetrakis(trimethylsilyl)-l,4-cyclohexadien Electron Rich Olefins, 2 Structure and Electron Transfer Reactivity of the Cyclically a/jr-Hyperconjugated Carbosilane 3,3,6,6-Tetrakis(trimethylsilyl)-l,4-cyclohexadiene Crystal and molecular structure analysis of the title compound 1, a most electron rich carbosi-lane, exhibits a shallow boat conformation for the cyclohexadiene ring which is shielded by four bulky Me 3 Si groups. Multiple hyperconjugative interaction occurs between the two non-conju-gated olefinic JZ systems and the four rather long (192 pm) carbon-silicon o bonds which form an angle of about 34° with the assumed JZ axis. The HOMO destabilization caused by this unique structural arrangement explains the energetically facile formation and subsequent reactivity of the cation radical 1 + which was found to undergo oxidative desilylation to the aromatic l,4-bis(tri-methylsilyl)benzene precursor in the single electron transfer reaction with TCNE. 
  Reference    Z. Naturforsch. 43b, 1087—1093 (1988); eingegangen am 11. Mai 1988 
  Published    1988 
  Keywords    Organosilicon Compounds, Molecular Conformation, Electron Transfer, Hyperconjugation, Electronic Structure 
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 TEI-XML for    default:Reihe_B/43/ZNB-1988-43b-1087.pdf 
 Identifier    ZNB-1988-43b-1087 
 Volume    43 
8Author    Z. NaturforschRequires cookie*
 Title    Bonding in an Unusual Nickel Carbide  
 Abstract    The bonding in an unusual nickel carbide polymer network synthesized by Musanke and Jeitschko is analyzed using qualitative, band-structure calculations in the framework of extended Hiickel tight-binding theory. The carbide features infinite, one-dimensional, vertex-sharing chains of Ni squares. Each square is centered by a carbon and flanked by C: units. -In this electron-rich polymer, the Ni atoms act as electron acceptors through their s and p orbitals. The orbital interaction schemes reveal that there is little Ni-Ni bonding and essentially no Ni to C2 back-donation. Molecular orbital interaction diagrams of some molecular models are used to describe the bonding in ^[N i^C s]8 -. We also discuss the stability of the planar building block of the polymer, (CNi.;)4"' (which resembles planar CH4) with respect to a "tetrahedral" alternative and we do so for the extended ^ [ N i3C]4-and ^[Ni.^C?]8-chains. In each model case the tetrahedral alternative is favored, and there is no sign of stabilization of a crucial C L4 orbital. Such stabilization is partially achieved through bonding to two Ca axial to the C in the center of the Ni4 ring, but it takes the entire inter-chain calcium network to effect the observed stabilization. 
  Reference    Z. Naturforsch. 53b, 322—332 (1998); received November 4 1997 
  Published    1998 
  Keywords    Carbides, Molecular Orbitals, Electronic Structure, Metal Carbides, Square-Planar Carbon 
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 TEI-XML for    default:Reihe_B/53/ZNB-1998-53b-0322.pdf 
 Identifier    ZNB-1998-53b-0322 
 Volume    53 
9Author    Gissur Örlygsson, Bernd HarbrechtRequires cookie*
 Title    The Crystal Structure of WC Type ZrTe. Advantages in Chemical Bonding as Contrasted to NiAs Type ZrTe  
  Reference    Z. Naturforsch. 54b, 1125—1128 (1999); received May 20 1999 
  Published    1999 
  Keywords    Zirconium, Telluride, Crystal Structure, Electronic Structure, WC Type Structure 
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 TEI-XML for    default:Reihe_B/54/ZNB-1999-54b-1125.pdf 
 Identifier    ZNB-1999-54b-1125 
 Volume    54 
10Author    Miroslav Bajić, K. Rešimir Humski, Leo Klasinc, Branko RuščićRequires cookie*
 Title    Substitution Effects on Electronic Structure of Thiophene Z a g re b , Croatia, Yugoslavia  
 Abstract    The H e (I) photoelectron (P E) spectra of the following methoxy (-M e O) and nitro (-N O :) thiophenes: 2 -M e O , 3 -M e O , 2 ,5-di-M eO , 2 -N 0 2, 3 -N 0 2, 2 ,4 -d i-N 0 2 and 2 ,5 -d i-N O z have been recorded and their electronic structure is discussed in terms of inductive and mesomeric effects of substituent on the electronic energy levels o f thiophene. 
  Reference    Z. Naturforsch. 40b, 1214—1218 (1985); received March 25 1985 
  Published    1985 
  Keywords    Electronic Structure, Ionization Energies, Photoelectron Spectra, M ethoxy Thiophenes, Nitro Thiophenes 
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 TEI-XML for    default:Reihe_B/40/ZNB-1985-40b-1214.pdf 
 Identifier    ZNB-1985-40b-1214 
 Volume    40