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Volumn 105, Issue 8, 2001, Pages 1244-1253

Gas-phase spectroscopy of the unstable acetonitrile N-oxide molecule, CH3CNO

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CORRELATION METHODS; DIMERIZATION; DIMERS; GROUND STATE; INFRARED SPECTROSCOPY; MASS SPECTROMETRY; MOLECULAR STRUCTURE; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; ULTRAVIOLET SPECTROSCOPY;

EID: 0035280510     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002851z     Document Type: Article
Times cited : (37)

References (72)
  • 6
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    • Wentrup, C.; Gerecht, B.; Laqua, D.; Briehl, H.; Winter, H.-W.; Reisenauer, H. P.; Winnewisser, M. J. Org. Chem. 1981, 46, 1046. The choice of nomenclature for compounds of the type RONC is variable. As noted in this reference, and as used in the present paper, we use the IUPAC name "fulminate" for RONC (NOC rule C-833.1; GNOC recommendation R-5.9.7.2).
    • (1981) J. Org. Chem. , vol.46 , pp. 1046
    • Wentrup, C.1    Gerecht, B.2    Laqua, D.3    Briehl, H.4    Winter, H.-W.5    Reisenauer, H.P.6    Winnewisser, M.7
  • 33
    • 0343502455 scopus 로고
    • Scholl, Chem. Ber. 1890, 23, 3499.
    • (1890) Chem. Ber. , vol.23 , pp. 3499
    • Scholl1
  • 37
    • 0002093396 scopus 로고
    • The HAM/3 program (PC version) is available from the QCPE, Indiana University, Bloomington, IN (Chong, D. P. QCMP005, 1985)
    • Åsbrink, L.; Fridh, C.; Lindholm, E. Chem. Phys. Lett. 1977, 52, 69. The HAM/3 program (PC version) is available from the QCPE, Indiana University, Bloomington, IN (Chong, D. P. QCMP005, 1985).
    • (1977) Chem. Phys. Lett. , vol.52 , pp. 69
    • Åsbrink, L.1    Fridh, C.2    Lindholm, E.3
  • 46
    • 0142213948 scopus 로고
    • in parentheses: C-N= 1.439(1.4507) Å, N=C = 1.197(1.214) Å, C=O = 1.173 (1.166) Å, C-N-C = 139.9° (135.6°), N-C-O = 173.7° (170.3°)
    • 0) results (Koput, J. J. Mol. Spectrosc. 1986, 115, 131) in parentheses: C-N= 1.439(1.4507) Å, N=C = 1.197(1.214) Å, C=O = 1.173 (1.166) Å, C-N-C = 139.9° (135.6°), N-C-O = 173.7° (170.3°).
    • (1986) J. Mol. Spectrosc. , vol.115 , pp. 131
    • Koput, J.1
  • 47
    • 85088886921 scopus 로고    scopus 로고
    • note
    • 3OCN using B3-LYP/cc-pVTZ and experimental MW (r,) results (ref 3) in parentheses: C-O = 1.456 (1.455) Å, O-C = 1.287 (1.302) Å, C≡N = 1.156 (1.146) Å, C-O-C = 115.6° (113.8°), O-C-N = 177.9° (178.4°).
  • 58
    • 85088887386 scopus 로고    scopus 로고
    • note
    • 2N-OH at the B3LYP/6-31G** level are 1.270, 1.464,-1.207, 1.418, and 1.448 Å, respectively.
  • 65
    • 0001640615 scopus 로고
    • J. Org. Chem. 1968, 33, 2291;
    • (1968) J. Org. Chem. , vol.33 , pp. 2291
  • 66
    • 33847799231 scopus 로고
    • J. Org. Chem. 1976, 41, 403.
    • (1976) J. Org. Chem. , vol.41 , pp. 403
  • 71
    • 0347015215 scopus 로고
    • Tetrahedron 1977, 33, 3009.
    • (1977) Tetrahedron , vol.33 , pp. 3009
  • 72
    • 33646083170 scopus 로고    scopus 로고
    • B. P. Winnewisser and M. Winnewisser have indicated (private communication to N.P.C.W.) that they have some unpublished high-resolution IR data on 1
    • B. P. Winnewisser and M. Winnewisser have indicated (private communication to N.P.C.W.) that they have some unpublished high-resolution IR data on 1.


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