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Volumn 132, Issue 4, 2010, Pages 1323-1327

Ga8Br8·6NEt3: Formation and structure of donor-stabilized GaBr. A nanoscaled step on the way to β-gallium?

Author keywords

[No Author keywords available]

Indexed keywords

DFT CALCULATION; DIFFERENT STRUCTURE; FORMATION CONDITION; HALIDE COMPOUNDS; HIGH REACTIVITY; LOW-TEMPERATURE MODIFICATION; METALLOID CLUSTERS; NANOSCALED; STRUCTURAL CHARACTERIZATION; SUBHALIDES; THERMODYNAMIC INSTABILITY;

EID: 75749089958     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja907060q     Document Type: Article
Times cited : (6)

References (42)
  • 5
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    • Meyer, G, Naumann, D, Wesemann, L, Eds, Wiley-VCH: Weinheim, Germany
    • Schnöckel, H.; Klemp, C. In Inorganic Chemistry Highlights; Meyer, G., Naumann, D., Wesemann, L., Eds.; Wiley-VCH: Weinheim, Germany, 2002; p 245.
    • (2002) Inorganic Chemistry Highlights , pp. 245
    • Schnöckel, H.1    Klemp, C.2
  • 9
    • 75749120725 scopus 로고    scopus 로고
    • Especially the concentration of the donor component in the solvent determining its dielectric behavior is essential
    • Especially the concentration of the donor component in the solvent determining its dielectric behavior is essential.
  • 16
    • 75749125465 scopus 로고    scopus 로고
    • Because of the difficulty in isolating crystalline Al/Ga(I) halides, the generation of metalloid clusters starts from the original solutions, obtained directly after trapping the monohalides
    • Because of the difficulty in isolating crystalline Al/Ga(I) halides, the generation of metalloid clusters starts from the original solutions, obtained directly after trapping the monohalides.
  • 19
    • 75749112993 scopus 로고    scopus 로고
    • TURBOMOLE V5.9-V6.0 2006-2009, developed by the University of Karlsruhe (TH) and the Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; http://www.turbomole.com.
    • (a) TURBOMOLE V5.9-V6.0 2006-2009, developed by the University of Karlsruhe (TH) and the Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; http://www.turbomole.com.
  • 22
    • 75749096372 scopus 로고    scopus 로고
    • Frisch, M. J.; Gaussian 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003; cf., Supporting Information.
    • Frisch, M. J.; Gaussian 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003; cf., Supporting Information.
  • 23
    • 37549039510 scopus 로고    scopus 로고
    • Compound 1: empirical formula C50H106Br 8Ga8N6, Mr, 1988.45, crystal dimensions, 0.13 × 0.10 × 0.06 mm3, T, 120(2) K, monoclinic space group P2(1)/n, a, 17.0598(13, b, 11.4150(10, c, 18.1436(17) Å, β, 98.545(7)°, V, 3494.40(5) Å3, Z, 2, ρcalcd, 1.890 mg/m 3, μ(MoKα, 7.645 mm-1, F(000, 1952, 21 574 reflections collected, 5851 independent (Rint, 0.1431, refinement on F2 (θ max, 24.91, 3394 data, 205 parameters, R1 [I > 2σ(I, 0.0499, wR2(all data, 0.0695, GOF (F2, 0.850, ρmin/max, 1.102/1.237 e Å-3. Computer programs, SHELXS-97, SHELXL-97, Stoe IPDS software; reflections, corrections, L
    • max ) 0.3971/0.7347. Structure refinement by direct methods, hydrogen atoms calculated at fixed positions: Sheldrick, G. M. Acta Crystallogr., Sect. A 2008, 64, 112.
  • 24
    • 75749116047 scopus 로고    scopus 로고
    • With respect to the different temperatures for the X-ray investigations 1, 120 K; 2, 200 K, even the opposite trend should have been expected. On the other hand, for 1, about 2 pm longer GaGa bonds than for 2 could be expected because there are different GaX and GaL interactions in both compounds.23,24
    • 23,24
  • 28
    • 33751129203 scopus 로고    scopus 로고
    • 7-ring molecules should be slightly exothermic, that is, like in a substructure of γ-gallium. This reaction should be analogous to that of endohedral cage compounds. Duan, T. Dissertation, Universität Karlsruhe (TH), Cuvillier Verlag, Göttingen, 2004. Bornhauser, P.; Calzaferri, G. J. Phys. Chem. 1996, 100, 2035.
    • 7-ring molecules should be slightly exothermic, that is, like in a substructure of γ-gallium. This reaction should be analogous to that of endohedral cage compounds. Duan, T. Dissertation, Universität Karlsruhe (TH), Cuvillier Verlag, Göttingen, 2004. Bornhauser, P.; Calzaferri, G. J. Phys. Chem. 1996, 100, 2035.
  • 29
    • 75749134615 scopus 로고    scopus 로고
    • In the γ-Ga-modification, there are three substructures (Ga7-rings (Figure 2c, centered Gan-wires within these rings (Figure 2d, and a combining ladder structure, Within these three substructures, there are average values for the GaGa-distances of 264, 260, and 268 pm. The GaGa-distances between these substructures are with 288 pm (average) significantly larger
    • n-wires within these rings (Figure 2d), and a combining ladder structure). Within these three substructures, there are average values for the GaGa-distances of 264, 260, and 268 pm. The GaGa-distances between these substructures are with 288 pm (average) significantly larger.
  • 30
    • 75749123174 scopus 로고    scopus 로고
    • In β-gallium, every Ga-atom is surrounded by [2 + 2 + 2 + 2] neighbor atoms. The distances are 268.8, 276.6, 286.4, and 291.9 pm.
    • In β-gallium, every Ga-atom is surrounded by [2 + 2 + 2 + 2] neighbor atoms. The distances are 268.8, 276.6, 286.4, and 291.9 pm.
  • 31
    • 75749113403 scopus 로고    scopus 로고
    • 7-rings with a Ga-wire of additional four Ga-atoms, an atomic of 41.88 results (Figure 2d).
    • 7-rings with a Ga-wire of additional four Ga-atoms, an atomic volume of 41.88 results (Figure 2d).


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