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Volumn 22, Issue 16, 2003, Pages 3250-3256

Why is methylene a ground state triplet while silylene is a ground state singlet?

Author keywords

[No Author keywords available]

Indexed keywords

DECOMPOSITION; ENERGY GAP; GROUND STATE; SILICON COMPOUNDS;

EID: 0042565845     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0302591     Document Type: Article
Times cited : (118)

References (74)
  • 9
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    • Chapter 43, p 2463 in ref 1b
    • For reviews see: (a): Gaspar, P. P.; West, R., Chapter 43, p 2463 in ref 1b.
    • Gaspar, P.P.1    West, R.2
  • 10
    • 0001127595 scopus 로고
    • Jones, M., Moss, R. A., Eds.; Wiley: New York, Chapter 9
    • (b) Gaspar, P. P. In Reactive Intermediates; Jones, M., Moss, R. A., Eds.; Wiley: New York, 1985; Vol. 3, Chapter 9. See also previous volumes of this series.
    • (1985) Reactive Intermediates , vol.3
    • Gaspar, P.P.1
  • 13
    • 0043038773 scopus 로고    scopus 로고
    • Theory, Chapter 2, pp 167-184, in ref 1a
    • (e) Theory: Apeloig, Y., Chapter 2, pp 167-184, in ref 1a.
    • Apeloig, Y.1
  • 16
    • 0041535955 scopus 로고    scopus 로고
    • Reference 2a, pp 478-490
    • (a) Reference 2a, pp 478-490.
  • 38
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    • Reference 5f
    • (k) Reference 5f.
  • 39
    • 0042037167 scopus 로고    scopus 로고
    • 1 energy differences in the range of 17-20 kcal/ mol, see ref 3c
    • 1 energy differences in the range of 17-20 kcal/ mol, see ref 3c.
  • 47
  • 53
    • 0018543894 scopus 로고
    • For discussions on the effect of the relative electronegativity of the central atom M and its ligands on the singlet-triplet energy gap and on the preferred ground state multiplicity see: (a) Harrison, J. F.; Liedtke, R. C.; Liebman, J. F. J. Am. Chem. Soc. 1979, 101, 7162.
    • (1979) J. Am. Chem. Soc. , vol.101 , pp. 7162
    • Harrison, J.F.1    Liedtke, R.C.2    Liebman, J.F.3
  • 55
    • 0037775619 scopus 로고
    • Liebman, J. F., Greenberg, A., Eds.; VCH Publishers: New York
    • (c) Liebman, J. P.; Simons, J. In Molecular Structure and Energetics; Liebman, J. F., Greenberg, A., Eds.; VCH Publishers: New York, 1986; Vol. 1, p 51.
    • (1986) Molecular Structure and Energetics , vol.1 , pp. 51
    • Liebman, J.P.1    Simons, J.2
  • 63
    • 0042037165 scopus 로고    scopus 로고
    • note
    • 10b
  • 64
    • 0015761381 scopus 로고
    • (a) The expectation values of the maximum radial density of the ns and np orbitals are 1.220 and 1.217 Å for C (n = 2) and 1.79 and 2.18 A for Si (n = 3)
    • (a) The expectation values of the maximum radial density of the ns and np orbitals are 1.220 and 1.217 Å for C (n = 2) and 1.79 and 2.18 A for Si (n = 3). Desclaux, J. P. At. Data Nucl. Data Tables 1973, 12, 311.
    • (1973) At. Data Nucl. Data Tables , vol.12 , pp. 311
    • Desclaux, J.P.1
  • 66
    • 0043038763 scopus 로고    scopus 로고
    • note
    • 2 to separate the contribution of Is electrons from that of the four 2s and 2p carbon electrons), but this separation is, we believe, less informative than the one that we have used.
  • 71
    • 0042037160 scopus 로고    scopus 로고
    • note
    • el, respectively.
  • 72
    • 0042037164 scopus 로고    scopus 로고
    • note
    • It is generally assumed that small changes in the nuclear positions will be reflected in the electronic energy in such a way that one can neglect the changes in the nuclear energy and analyze only the changes in the electronic energy.
  • 73
    • 0042037163 scopus 로고    scopus 로고
    • note
    • ST of 29 kcal/mol obtained for the fully optimized species.
  • 74
    • 0042037159 scopus 로고    scopus 로고
    • (a) Shaik and Galbraith found recently using valence bond calculations that about 25% of the bond energies of transition metal hydride cations originate in correlation with the core electrons: Shaik, S.; Galbraith, J. J. Chem. Phys. 2000, 104, 1262.
    • (2000) J. Chem. Phys. , vol.104 , pp. 1262
    • Shaik, S.1    Galbraith, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.