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Volumn 105, Issue 20, 2001, Pages 4974-4979

Parametrized valence bond studies of the origin of the N-F bond lengthenings of FNO2 and FNO

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR ORBITALS;

EID: 0035942884     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004459r     Document Type: Article
Times cited : (12)

References (52)
  • 11
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    • 2, which has been used in the calculations
    • 2, which has been used in the calculations.
  • 13
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    • (b) J. Phys. Chem. 1993, 97, 1351.
    • (1993) J. Phys. Chem. , vol.97 , pp. 1351
  • 21
    • 33750204740 scopus 로고    scopus 로고
    • 1 π electron configuration
    • 1 π electron configuration.
  • 22
    • 0004157499 scopus 로고
    • O.U.P.: Oxford
    • 2 and, to a smaller extent, for FNO, the VB structural weights of Tables 4 and 7 indicate that there is substantial delocalization of oxygen lone-pair electrons into the AOs that are associated with N-F σ bond formation. Electronic delocalization could be evidenced in MO calculations either by performing a density analysis within the atoms-in-molecule framework (Bader, R. F. W. Atoms in Molecules: a Quantum Theory; O.U.P.: Oxford, 1990)
    • (1990) Atoms in Molecules: A Quantum Theory
    • Bader, R.F.W.1
  • 23
    • 0027946619 scopus 로고
    • or by using the electron localisation procedure (Silvi, B.; Savin, A. Nature 1994, 371, 683)
    • (1994) Nature , vol.371 , pp. 683
    • Silvi, B.1    Savin, A.2
  • 24
    • 36549100412 scopus 로고
    • which works with the electron localisation function (ELF) as a potential function (Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397).
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397
    • Becke, A.D.1    Edgecombe, K.E.2
  • 25
    • 0011498281 scopus 로고    scopus 로고
    • note
    • 2.
  • 27
    • 0031285743 scopus 로고    scopus 로고
    • See Bachler, V. Theor. Chem. Acc. 1997, 92, 223 and refs 55 and 56 therein for an alternative expression for a structural weight.
    • (1997) Theor. Chem. Acc. , vol.92 , pp. 223
    • Bachler, V.1
  • 36
    • 0001441655 scopus 로고
    • (b) J. Mol. Struct. 1993, 300, 243.
    • (1993) J. Mol. Struct. , vol.300 , pp. 243
  • 38
    • 0011398751 scopus 로고
    • Qualitative Valence-Bond Descriptions of Electron-Rich Molecules
    • Springer-Verlag: Berlin
    • (b) Harcourt, R. D. Qualitative Valence-Bond Descriptions of Electron-Rich Molecules. Lecture Notes in Chemistry; Springer-Verlag: Berlin, 1982; Vol. 30, p 131.
    • (1982) Lecture Notes in Chemistry , vol.30 , pp. 131
    • Harcourt, R.D.1
  • 40
    • 0033689524 scopus 로고    scopus 로고
    • See also: Harcourt, R. D.; Schulz, A. J. Phys. Chem. A 2000, 104, 6510 and refs therein. (In ref 25 on p. 6516, replace 1.24 with 1.20.)
    • (2000) J. Phys. Chem. A , vol.104 , pp. 6510
    • Harcourt, R.D.1    Schulz, A.2
  • 43
    • 0011398751 scopus 로고
    • Qualitative Valence-Bond Descriptions of Electron-Rich Molecules
    • Springer-Verlag: Berlin
    • Harcourt, R. D. Qualitative Valence-Bond Descriptions of Electron-Rich Molecules. Lecture Notes in Chemistry; Springer-Verlag: Berlin, 1982; Vol. 30, p 117.
    • (1982) Lecture Notes in Chemistry , vol.30 , pp. 117
    • Harcourt, R.D.1
  • 45
    • 0011398751 scopus 로고
    • Qualitative Valence-Bond Descriptions of Electron-Rich Molecules
    • Springer-Verlag: Berlin
    • Harcourt, R. D. Qualitative Valence-Bond Descriptions of Electron-Rich Molecules. Lecture Notes in Chemistry; Springer-Verlag: Berlin, 1982; Vol. 30, p 185.
    • (1982) Lecture Notes in Chemistry , vol.30 , pp. 185
    • Harcourt, R.D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.