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Volumn 24, Issue 15, 2005, Pages 3655-3663

Stabilization of vinylidene-type and acetylene-type Si2H 2 species by coordination with rhodium(I) and platinum(O) complexes. Theoretical proposals

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; ISOMERIZATION; PLATINUM; RHODIUM; SYNTHESIS (CHEMICAL);

EID: 22944448330     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om050337f     Document Type: Article
Times cited : (13)

References (62)
  • 1
    • 0001917369 scopus 로고    scopus 로고
    • Theoretical aspects of compounds containing Si, Ge, Sn, and Pb
    • Rappoport, Z., Apelog, Y., Eds.; John Wiley & Sons, Ltd.: Chichester
    • For instance: (a) Karni, M.; Apelog, Y.; Kapp, J.; Schleyer, P. v. R. Theoretical Aspects of Compounds Containing Si, Ge, Sn, and Pb. In The Chemistry of Organic Silicon Compounds, Vol. 3; Rappoport, Z., Apelog, Y., Eds.; John Wiley & Sons, Ltd.: Chichester, 2001; p 1.
    • (2001) The Chemistry of Organic Silicon Compounds , vol.3 , pp. 1
    • Karni, M.1    Apelog, Y.2    Kapp, J.3    Schleyer, P.V.R.4
  • 27
    • 22944474412 scopus 로고    scopus 로고
    • note
    • Theoretical works in ref 1a.
  • 52
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian Inc.: Pittsburgh, PA
    • Pople, J. A.; et al. Gaussian 98; Gaussian Inc.: Pittsburgh, PA, 1998.
    • (1998) Gaussian 98
    • Pople, J.A.1
  • 55
    • 22944446940 scopus 로고    scopus 로고
    • note
    • Hartree-Fock orbital energies of π and π* orbitals are -7.59 and 1.29 eV, respectively, for 1, -7.69 and -0.89 eV, respectively, for 2, -7.95 and 1.27 eV, respectively, for 3, and -7.64 and 1.37 eV, respectively, for 4. Several differences are observed between the Hartree-Fock and Kohn-Sham orbitals; for instance, the LUMO of 1 is the lowest in Kohn-Sham orbital, but that of 2 is the lowest in Hartree-Fock orbital. The LUMO of 3 is the highest in Kohn-Sham orbital, but that of 4 is the higherst in Hartree-Fock orbital. Kohn-Sham orbital energies fit well with the relative stabilities of the Pt(0) and Rh(I) complexes.
  • 56
    • 22944482932 scopus 로고    scopus 로고
    • note
    • 2, which is taken in 1-Pt.
  • 57
    • 22944480991 scopus 로고    scopus 로고
    • note
    • xy orbital mainly participates in the π-back-donation.
  • 58
    • 22944483259 scopus 로고    scopus 로고
    • note
    • 41b
  • 61
    • 22944490011 scopus 로고    scopus 로고
    • note
    • 2).
  • 62
    • 22944456667 scopus 로고    scopus 로고
    • note
    • 2 isomers presented here are similar to those reported in the previous work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.