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  • 1990-1994  (259)
  • Inorganic Chemistry  (138)
  • Computational Chemistry and Molecular Modeling  (121)
  • 1
    Electronic Resource
    Electronic Resource
    Einkristalluntersuchungen an AgF2 (1990)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 588 (1990), S. 77-83 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Single Crystal Investigation on AgF2For the first time single crystals of AgF2 (black, metalic bright) have been obtained by heating AgF2 powder under a mixture of HF and F2 in autoclaves at 400°C. It crystallizes orthorhombic in the space group Pbca - D2h15 (Nr. 61) - with a = 556.8(1), b = 583.1(1) and c = 510.1(1) pm; Z = 4.The Madelung Part of Lattice Energy, MAPLE, and the Effective Coordination Number, ECoN, via the Mean Fictive Ionic Radii, MEFIR, are calculated and discussed.
    Notes: Erstmals wurden schwarze, metallisch glänzende Einkristalle von AgF2 durch Erhitzen des mikrokristallinen AgF2 dargestellt (Monel-Autoklaven, T ≈ 400°C, HF/F2-Gemisch, 4 d). Die röntgenographische Untersuchung (a = 556,8(1); = 583,1(1); c = 510,1(1) pm; Z = 4; Parameter siehe Text) bestätigt die aus Neutronenbeugungsuntersuchung ermittelte Raumgruppe Pbca - D2h15 (Nr. 61) und ergibt Lageparameter, die mit den damals ermittelten Werten praktisch übereinstimmen. Der Madelunganteil der Gitterenergie, MAPLE, sowie Effektive Koordinationszahlen, ECoN, werden über Mittlere Fiktive Ionenradien, MEFIR, berechnet und diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19905880110
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  • 2
    Electronic Resource
    Electronic Resource
    Coupling coefficients for systems with two open electronic shells: Transition metal ions with pM dN configuration (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 363-383 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We derived the necessary conditions to which the vector coupling coefficients (VCC) amn and bmn, describing atomic L, S-multiplets of pMdN and dNs1 configurations (1 ≤ N ≤ 9, 1 ≤ M ≤ 5), should satisfy. It is shown that for two-open-shell systems under consideration the unknown VCC should satisfy not only usual restrictions resulting from the spheric symmetry, but also some additional equation introduced in the present paper in the form of a postulate. VCC obtained were used for the ab initio calculations (by the general SCF coupling operator method) of several transitionmetal atoms and ions with electronic configurations 3d14p1, 3p43d3, and 3p53d3. To check the presented theory, we carried out a detailed comparison between these results and analogous data, obtained by the atomic Roothaan-Hartree-Fock method [2]. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450404
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  • 3
    Electronic Resource
    Electronic Resource
    MSEED: A program for the rapid analytical determination of accessible surface areas and their derivatives (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1-11 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An algorithm for the rapid analytical determination of the accessible surface areas of solute molecules is described. The accessible surface areas as well as the derivatives with respect to the Cartesian coordinates of the atoms are computed by a program called “MSEED,” which is based in part on Connolly's analytical formulas for determining surface area. Comparisons of the CPU time required for MSEED, Connolly's numerical algorithm DOT, and a program for surface area determination (ANA) based on Connolly's analytical algorithm, are presented. MSEED is shown to be as much as 70 times faster than ANA and up to 11 times faster than DOT for several proteins. The greater speed of MSEED is achieved partially because nonproductive computation of the surface areas of internal atoms is avoided. A sample minimization of an energy function, which included a term for hydration, was carried out on MET-enkephalin using MSEED to compute the solvent-accessible surface area and its derivatives. The potential employed was ECEPP/2 plus an empirical potential for solvation based on the solvent-accessible surface area of the peptide. The CPU time required for 150 steps of minimization with the potential that included solvation was approximately twice as great as the CPU time required for 150 steps of minimization with the ECEPP/2 potential only.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130102
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  • 4
    Electronic Resource
    Electronic Resource
    Halogenaustausch an Siliciumtetrahalogeniden. XIII. Zur Struktur und Reaktivität von Siliciumtetrahalogenid-Pyridin-Komplexen (1990)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 582 (1990), S. 211-216 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Halogen Exchange on Silicon Halides. XIII. Structure and Reactivity of Silicon Halide-Pyridine CompoundsSiCl4 · 2 Py crystallizes in the monoclinic space group C2/m with 3 formula units per unit cell. The transoctahedral molecule has 2/m-symmetry. The bond distances Si—Cl are 218.3 pm being with it 9.2% longer as in the tetrahedral SiCl4. This bond weakening reduces the activation energy of the halogen exchange on silicon. (SiI2Py4)I2 crystallizes trigonal-rhombohedral with 3 formula units per unit cell.
    Notes: SiCl4 · 2 Py kristallisiert in der Raumgruppe C2/m mit 2 Formeleinheiten pro Elementarzelle. Das trans-oktaedrische Molekül besitzt 2/m-Symmetrie. Die Si—Cl-Abstände betragen 218,3 pm und sind damit um 9,2% länger als im tetraedrischen SiCl4. Diese Bindungsschwächung senkt die Aktivierungsenergie des Halogenaustausches am Silicium. (SiI2Py4)I2 kristallisiert trigonal-rhomboedrisch mit 3 Formeleinheiten pro Elementarzelle.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19905820125
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  • 5
    Electronic Resource
    Electronic Resource
    Einkristalluntersuchungen an Fluoroperowskiten MPdF3 (M = Rb, K) und PdF2 (1993)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 619 (1993), S. 387-391 
    Details
    ISSN: 0044-2313
    Keywords: Alkali fluoro palladates(II) ; preparation ; single crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Single Crystal Investigations on Fluoroperovskites MPdF3 (M = Rb, K) and PdF2Single crystal investigations on PdF2 (violet) confirm the tetragonale rutile structure [1, 2] with a = 495.44(3) pm, c = 338.48(3) pm, Z = 2, space group P42/mnm-D4h14 (No. 136) (xF = 0.3058(8)). RbPdF3 and KPdF3 have been obtained. RbPdF3 and KPdF3 both ruby-red single crystals crystallize cubic (perovskite-structure), space group Pm3m-Oh1 (No. 221) with a = 429.41(8) pm (RbPdF3) respectively a = 424.30(4) pm (KPdF3).
    Notes: Einkristalluntersuchungen an PdF2 (amethystfarben) bestätigen die Rutilstruktur [1, 2] mit a = 495,44(3) pm, c = 338,48(3) pm, Z = 2, Raumgruppe P42/mnm-D4h14 (Nr. 136) (xF = 0,3058(8)). RbPdF3 und KPdF3 (beides rubinrote Einkristalle) kristallisieren in der kubischen Perowskitstruktur, Raumgruppe Pm3m-Oh1 (Nr. 221) mit a = 429,41(8) pm (RbPdF3) bzw. a = 424,30(4) pm (KPdF3).
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19936190225
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  • 6
    Electronic Resource
    Electronic Resource
    Über Komplexe Fluoride des zweiwertigen PalladiumsProfessor Rudolf Hoppe zum 70. Geburtstage gewidmet (1992)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 616 (1992), S. 7-13 
    Details
    ISSN: 0044-2313
    Keywords: Alkali fluoro palladates(II) ; preparation ; single crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On Complex Fluorides of Divalent PalladiumFor the first time single crystals of the new compounds RbPdPdF5, KPdPdF5, and K2CsPdF5 have been obtained. Orange brown RbPdPdF5 crystallizes orthorhombic, space group Imma-D2h28 (No. 74) with a = 633.6(1) pm, b = 765.5.(1) pm, c = 1067.5(1) pm and Z = 4 and is isotypic with CsPdPdF5 [1]. Structure related KPdPdF5 (also orange brown) crystallizes orthorhombic too, but in space group Pnma-D2h16 (No. 62) with a 614.12(9) pm, b = 748.7(1) pm, c = 1065.0(2) pm and Z = 4. K2CsPdF5, light yellow, crystallizes tetragonal with a = 736.3(1) pm, c = 628.0(1) pm, Z = 2, and is isotypic with Rb2CsPdF5 (space group P4/mbm—D4h5 Nr. 127), an ordered structure variant of the Rb3PdF5-Type [1].
    Notes: Neu dargestellt wurden RbPdPdF5, KPdPdF5 und K2CsPdF5, alle in Form von Einkristallen. Orangebraunes RbPdPdF5 kristallisiert orthorhombisch, R. G. Imma-D2h28 (Nr. 74) mit a = 633,6(1) pm, b = 765,5(1) pm, c = 1067,5(1) pm und Z = 4 und ist isotyp zu CsPdPdF5 [1]. Strukturverwandtes KPdPdF5 (ebenfalls orange-braun) kristallisiert gleichfalls orthorhombisch, jedoch in der R. G. Pma—D2h16 (Nr. 62) mit a = 614,12(9) pm, b = 748,7(1) pm, c = 1065,0(2) pm und Z = 4. K2CsPdF5, hellgelb, kristallisiert tetragonal mit a = 736,3(1) pm, c = 628,0(1) pm Z = 2, ist isotyp zu Rb2CsPdF5 (R. G. P4/mbm—D4h5) (Nr. 127) und somit ein weiterer Vertreter der geordneten Strukturvariante des Rb3PdF5-Typs [1].
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19926161002
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  • 7
    Electronic Resource
    Electronic Resource
    Zur Synthese und Kristallstruktur von LiPdAlF6 und PdZrF6 (1993)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 619 (1993), S. 189-192 
    Details
    ISSN: 0044-2313
    Keywords: Fluoropalladates(II) ; preparation ; single crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Crystal Structure of LiPdAlF6 and PdZrF6.For the first time single crystals of the new compounds LiPdAlF6 and PdZrF6 have been obtained. LiPdAlF6 (blue) crystallizes trigonal, space group P31c - D3d2 (No. 163; LiCaAlF6-type [2]), in an ordered structure variant of the Li2[ZrF6]-structure [3], with a=497.21(9) pm, c=914.0(9) pm and Z=2. PdZrF6 (also blue) is isotypic with LiSbF6 [4] and crystallizes trigonal-rhomboedric with a=552,3(1) pm, c=1 447,5(4) pm, space group R 3 - C3i2 (No. 148) and Z=3.
    Notes: Neu dargestellt wurden LiPdAlF6 und PdZrF6, beide in Form von Einkristallen. Blaues LiPdAlF6 kristallisiert trigonal im LiCaAlF6-Typ [2], einer Ordnungsvariante der Li2[ZrF6]-Struktur [3], in der Raumgruppe P31c - D3d2 (Nr. 163) mit a=497,21(9) pm, c=914,0(9) pm und Z=2. PdZrF6 (hellblau) kristallisiert trigonal-rhomboedrisch in der Raumgruppe R 3 - C3i2(Nr. 148) mit a=552,3(1) pm, c=1 447,5(4) pm und Z=3 (isotyp zu LiSbF6 [4]).
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19936190131
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  • 8
    Electronic Resource
    Electronic Resource
    Neue Fluoropalladate(II) M2[PdF4] (M = Na, K) sowie K2RbPdF5Professor Hanskarl Müller-Buschbaum zum 60. Geburtstag (1991)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 597 (1991), S. 9-18 
    Details
    ISSN: 0044-2313
    Keywords: Alkali fluoro palladate(II) ; preparation ; single crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: New Fluoropalladates(II) M2[PdF4] (M = Na, K) and K2RbPdF5For the first time bright yellow single crystals M2[PdF4] (M = Na, K) have been obtained and their structure determined. K2[PdF4] crystallizes monoclinic, space group C2/m-C2h3 (No. 12) with a = 975.2(3) pm, b = 597.6(1) pm, c = 420.2(1) pm, β = 92.17(2)° and Z = 2. Structure related Na2[PdF4] crystallizes monoclinic too, but in space group P21/c-C2h5 (No. 14) with a = 340.88(7) pm, b = 561.1(1) pm, c = 999.2(2) pm, β = 93.97(2)° and Z = 2. K2RbPdF5, yellow, crystallizes tetragonal with a = 724.9(1) pm, c = 627.9(1) pm, Z = 2 and is isotypic with Rb2CsPdF5 (space group P4/mbm-D4h5, No. 127), an ordered structure variant of the Rb3PdF5-type [1].
    Notes: Erstmals konnten leuchtend gelbe Einkristalle M2[PdF4] (M = Na, K) dargestellt und ihre Struktur bestimmt werden. K2[PdF4] kristallisiert monoklin, R.G. C2/m-C32h (Nr. 12) mit a = 975,2(3) pm, b = 597,6(1) pm, c = 420,2(1) pm, β = 92,17(2)° und Z = 2. Strukturverwandtes Na2[PdF4] kristallisiert ebenfalls monoklin, jedoch in der R.G. P21/c-C2h5 (Nr. 14) mit a = 340,88(7) pm, b = 561,1(1) pm, c = 999,2(2) pm, β = 93,97(2)°und Z = 2. K2RbPdF5, gelb, kristallisiert tetragonal mit a = 724,9(1) pm, c = 627,9(1) pm, Z = 2 und ist isotyp zu Rb2CsPdF5 (R.G. P4/mbm-D4h5, Nr. 127), einer geordneten Strukturvarianten des Rb3PdF5-Typs [1].
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19915970103
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal structure of trans-pyH[MoBr4py2] and reactivity of Trans-pyH[MBr4py2] (M = Mo, W; py = pyridine) towards nitrogen ligands and bromine Oxidation (1993)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 619 (1993), S. 796-800 
    Details
    ISSN: 0044-2313
    Keywords: Molybdenum / tungsten complexes ; pyridinium molybdenum / tungsten tetrabromine complexes ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Kristallstruktur von trans-pyH[MoBr4py2] und die Reaktivität von trans-pyH[MBr4py2] (M = Mo, W; py = Pyridin) gegenüber Stickstoff-Liganden und zur Oxidation mit Brom.Die Kristallstruktur von trans-pyH[MoBr4py2] wurde bestimmt: orthorhombisch, Pnma (No. 62), a = 16,197(3), b = 13,995(3), c = 8,615(1) Å, Z = 4, Dgemess. = 2,20(3), Dröntg. = 2,23 g/cm3, V = 1953(1) Å3. R1, Rw = 0,057 and 0,053. Trans-[MoBr4py2]-, mit der gestaffelten Konformation der Pyridin-Liganden in der Spiegelebene. Mo—Br- und Mo—N(Pyridin)-Abstände sind 2,593(1), 2,573(1), 2,227(8) und 2,213(7) Å. Die Kationen befinden sich in den Symmetriezentren.Das Kation in trans-pyH[MBr4py2] ist ersetzbar; trans-NH4[MBr4py2] · H2O, Cs[MBr4py2], LH[MBr4py2] (M = Mo, W; L = 4-Methylpyridin, 4-pic; 2,2′-Bipyridyl, bipy) wurden dargestellt. Die Molybdän- und Wolfram-Verbindungen analoger Zusammensetzung sind isostrukturell. Alle Stoffe reagieren mit Pyridin und 4-Methyl-pyridin zu trans-MBr3L3 und im Fall des Molybdäns auch zu trans-MoBr3py2(4-pic). Brom oxidiert trans-MI[MBr4py2] zu trans-MBr4py2.
    Notes: The crystal structure of trans-pyH[MoBr4py2] has been determined: orthorhombic, Pnma (No. 62), a = 16.197(3), b = 13.995(3), c = 8.615(1) Å, Z = 4, Dc = 2.23, Do = 2.20(3) g/cm3, V = 1 953(1) Å3. R1, Rw = 0.057 and 0.053. Trans-[MoBr4py2]- anions with staggered conformation of pyridine rings are located on the mirror planes. Mo—Br, Mo—N(pyridine) distances are 2.593(1), 2.573(1), 2.227(8) and 2.213(7) Å. Cations are located on the symmetry centers.The cation in trans-pyH[MBr4py2] can be replaced. Trans-NH4[MBr4py2] · H2O, Cs[MBr4py2], LH[MBr4py2] (M = Mo, W; L = 4-methylpyridine, 4-pic; 2,2′-bipyridyl, bipy) were prepared. The compounds of molybdenum and tungsten with the same chemical composition are isostructural. All compounds react with pyridine and 4-methylpyridine. The products are trans-MBr3L3, and in the case of molybdenum, also trans-MoBr3py2(4-pic). Bromine oxidizes trans-MI[MBr4py2] to trans-MBr4py2.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19936190427
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  • 10
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulations of polymers: Methods for optimal Fortran programming (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 236-241 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structure of the general classical trajectory FORTRAN code is discussed for use in molecular dynamics simulations of polymer processes. Substantial reductions in the number of mathematical operations in the code are achieved by using statement functions, modifying the ususal chain rule derivatives, applying appropriate vector identities, and using closure relationships among the required derivatives of the potential.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110209
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