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Volumn 47, Issue 6, 2008, Pages 1874-1876

On the 2-electron 3-center B-H-B bond: Charge density determination of tetraborane(10)

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EID: 42149158933     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic701924r     Document Type: Article
Times cited : (14)

References (42)
  • 1
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    • Boron Hydride Chemistry; Muetterties, E. L., Ed.; Academic Press: New York, 1975.
    • (1975) Boron Hydride Chemistry
  • 3
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    • Lipscomb, W. N. Boron Hydrides; W. A. Benjamin: New York, 1963.
    • Lipscomb, W. N. Boron Hydrides; W. A. Benjamin: New York, 1963.
  • 10
    • 22444431541 scopus 로고    scopus 로고
    • (b) Xi Tian, S. J. Phys. Chem. 2005, A 109, 5471-5480.
    • (2005) J. Phys. Chem , vol.A 109 , pp. 5471-5480
    • Xi Tian, S.1
  • 22
    • 42149186744 scopus 로고    scopus 로고
    • Crystal data: monoclinic, P21/n, a, 5.789(2) Å, b, 10.135(3) Å, c, 8.690(2) Å, β, 106.037(6)°, V, 490.0(2) Å3, Z, 4, ρ, 0.723(3) g cm-3, T, 98(2) K, λ(Mo Kα, 0.710 73 Å, 2θmax, 104.61°; 26 256 reflections measured, 5320 crystallographically independent (Rint, 0.050, 3251 observed (>3σ, completeness 94.6, redundancy 4.5. The structure was solved by direct methods and refined using full-matrix least-squares methods (SHELX97).29 Multipole refinement using XD; 19,20 101 parameters, B atoms, anisotropic displacement parameters, multipole refinement up to hexadecapolar level, H atoms: isotropic, B-H distances fixed to theoretical values17 B-H term, 1.18 Å; B-Hbridge, 1.26/1.42 Å, multipole refinement up to the quadrupolar
    • 3.
  • 25
    • 42149168252 scopus 로고    scopus 로고
    • Crystal Impact. DIAMOND, version 3.1; Crystal Impact GbR: Bonn, Germany, 2006
    • Crystal Impact. DIAMOND, version 3.1; Crystal Impact GbR: Bonn, Germany, 2006.
  • 28
    • 42149126435 scopus 로고    scopus 로고
    • For details, see the Supporting Information
    • For details, see the Supporting Information.
  • 31
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    • 2nd ed, Clarendon Press: Oxford, U.K
    • (a) Bader, R. F. W. Atoms in Molecules, 2nd ed.; Clarendon Press: Oxford, U.K., 1995.
    • (1995) Atoms in Molecules
    • Bader, R.F.W.1
  • 32
    • 42149126434 scopus 로고    scopus 로고
    • Bader, R. F. W. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., et al., Eds.; Wiley: Chichester, U.K., 1998.
    • (b) Bader, R. F. W. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., et al., Eds.; Wiley: Chichester, U.K., 1998.
  • 35
    • 42149116038 scopus 로고    scopus 로고
    • ++G(3df,3pd) (B3+/opt) geometry optimizations and B3LYP/6-311G** (B3/exp) at experimental geometry.
    • ++G(3df,3pd) (B3+/opt) geometry optimizations and B3LYP/6-311G** (B3/exp) at experimental geometry.
  • 36
    • 42149144994 scopus 로고    scopus 로고
    • Frisch, M. J.; et al. Gaussian 98, revision A.7; Gaussian Inc.: Pittsburgh, PA, 1998.
    • Frisch, M. J.; et al. Gaussian 98, revision A.7; Gaussian Inc.: Pittsburgh, PA, 1998.
  • 42
    • 0004150157 scopus 로고    scopus 로고
    • University of Göttingen; Göttingen, Germany
    • Sheldrick, G. M. SHELXS97: University of Göttingen; Göttingen, Germany, 1997.
    • (1997) SHELXS97
    • Sheldrick, G.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.