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Volumn 4, Issue 18, 2002, Pages 4298-4304

Structure and stability of fluoronitrile oxide, FCNO: A quantum-chemical study

Author keywords

[No Author keywords available]

Indexed keywords

NITRILE;

EID: 0036386361     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b204456k     Document Type: Article
Times cited : (10)

References (45)
  • 21
    • 84988774484 scopus 로고    scopus 로고
    • note
    • The choice of nomenclature for compounds of the type RONC is variable. We use the IUPAC name "fulminate" for RONC (NOC rule C-833.1; GNOC recommendation R-5.9.7.2).
  • 30
    • 84988778147 scopus 로고    scopus 로고
    • note
    • Geometry of FCNO at the HF/cc-pVTZ level: F-C: 1.253, C-N: 1.113, N-O: 1.214, total energy: -266.538072 au.
  • 40
    • 84988785427 scopus 로고    scopus 로고
    • note
    • -1 energy at the B3LYP/6-311G(2d) level (difference between the total energy of FCNO and the sum of the total energies of FCN and O). There is no energy barrier for the spin-allowed reaction of FCN and singlet O atom to form FCNO.
  • 41
    • 84988753688 scopus 로고    scopus 로고
    • note
    • Investigating the properties of atoms by the Bader analysis, no bond critical points between N and O atoms and no ring critical points were found. This, and the long N-O distance of 1.910 Å, supports the formulation of FC(O)N (2) as fluorocarbonylnitrene, and not as fluorooxazirine.
  • 42
    • 84988759823 scopus 로고    scopus 로고
    • note
    • 2, 1.467 Å.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.