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Volumn 100, Issue 17, 1996, Pages 7014-7017

Ab initio study of the eight-vertex closo-heteroboranes X2B6H6 (X = CH, SiH, GeH, SnH, and PbH). Is the hexagonal bipyramid a viable alternative?

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EID: 0001455524     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953698p     Document Type: Article
Times cited : (5)

References (49)
  • 1
    • 0002547939 scopus 로고
    • Carboranes
    • Brotherton, R. J.; Steinberg, H.; Eds.; Pergamon: Oxford, U. K.
    • (a) Williams, R. E. Carboranes. In Progress in Boron Chemistry; Brotherton, R. J.; Steinberg, H.; Eds.; Pergamon: Oxford, U. K., 1970; Vol. 2.
    • (1970) Progress in Boron Chemistry , vol.2
    • Williams, R.E.1
  • 5
    • 77956720657 scopus 로고
    • Early Carboranes and Their Structural Legacy
    • Stone, F. G. A., West, R., Eds.; Academic Press: New York
    • (e) For an excellent review on carboranes see: Williams, R. E. Early Carboranes and Their Structural Legacy In Advances in Organometallic Chemistry; Stone, F. G. A., West, R., Eds.; Academic Press: New York, 1994; Vol. 36, p 1-55.
    • (1994) Advances in Organometallic Chemistry , vol.36 , pp. 1-55
    • Williams, R.E.1
  • 16
    • 0041941623 scopus 로고
    • Polyhedron 1983, 2, 749.
    • (1983) Polyhedron , vol.2 , pp. 749
  • 24
    • 84865732662 scopus 로고
    • The basis set used in the ECP2 calculations was constructed from the all-electron 6-31G(d) basis for boron and hydrogen, a 5s5p1d → 3s3p1d basis set for germanium and tin, and a 5s5p2d → 3s3p2d basis set for lead. The effective core potential was obtained from the Stuttgard group: (a) Kuechle, W.; Dolg, M.; Stoll, H.; Preuss, H. Mol. Phys. 1991, 74, 1245.
    • (1991) Mol. Phys. , vol.74 , pp. 1245
    • Kuechle, W.1    Dolg, M.2    Stoll, H.3    Preuss, H.4
  • 26
    • 33748623048 scopus 로고    scopus 로고
    • private communication
    • (c) Kaupp, M., private communication.
    • Kaupp, M.1
  • 27
    • 85050538317 scopus 로고
    • (d) For reviews on relativistic pseudopotential calculation see: Balasubramanian, K.; Pitzer, K. S. Adv. Chem. Phys. 1987, 67, 287 and references therein.
    • (1987) Adv. Chem. Phys. , vol.67 , pp. 287
    • Balasubramanian, K.1    Pitzer, K.S.2
  • 28
    • 33745770836 scopus 로고
    • Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270, 284, 299. The LANL1DZ basis set uses a double ζ basis for the first-row elements and the Los Alamos effective core potential plus valence double basis for the heavier elements.
    • (1985) J. Chem. Phys. , vol.82 , pp. 270
    • Hay, P.J.1    Wadt, W.R.2
  • 37
    • 0042313625 scopus 로고
    • (b) For the values of the orbital radii for atoms obtained from different methods refer: Ganguly, P. J. Am. Chem. Soc. 1995, 117, 1777 and references therein.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 1777
    • Ganguly, P.1
  • 38
    • 33748621164 scopus 로고    scopus 로고
    • Reference 1d, p 292
    • (c) Reference 1d, p 292.
  • 44
    • 33845560515 scopus 로고
    • For the contribution of relativistic effect on the structure and stability of molecules refer to the following, (a) Pitzer, K. S. Acc. Chem. Res. 1979, 12, 271.
    • (1979) Acc. Chem. Res. , vol.12 , pp. 271
    • Pitzer, K.S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.