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Volumn 103, Issue 26, 1999, Pages 5003-5010

Spectroscopic and Computational Studies of Perfluorophenyl and Perfluoro-2-naphthyl Nitrenes in Shpolskii Matrixes

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001462132     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9902304     Document Type: Article
Times cited : (11)

References (40)
  • 23
    • 0037862871 scopus 로고
    • release 4.5 for Windows, Moleculer Modeling System, Hypercube, Inc.
    • Hyperchem, release 4.5 for Windows, Moleculer Modeling System, Hypercube, Inc., 1995.
    • (1995) Hyperchem
  • 27
    • 85034124766 scopus 로고    scopus 로고
    • Dewar Research group, University of Texas: Austin, Texas
    • (c) AMPAC package; Dewar Research group, University of Texas: Austin, Texas.
    • AMPAC Package
  • 37
    • 85034121476 scopus 로고    scopus 로고
    • note
    • -1) are 66.8, 74.9, 112.3, 138.0, 160.3, 178.1, 195.0, 270.9, 275.6, 283.6, 297.5, 308.9, 324.5, 335.1, 336.6, 369.3, 392.7, 393.8, 420.7, 448.5, 506.0, 507.2, 526.4, 539.2, 554.5, 584.9, 608.5, 647.8, 743.7, 770.2, 805.8, 816.0, 961.1, 1047.7, 1108.5, 1154.5, 1258.7, 1261.6, 1270.5, 1310.1, 1342.1, 1391.0, 1410.2, 1459.8, 1493.6, 1523.6, 1559.8, 1601.9, 1664.5, 1693.0, and 3439.4.
  • 38
    • 85034154000 scopus 로고    scopus 로고
    • note
    • Although the DFT methods used in this work cannot treat an open-shell singlet nitrene, they allow us to evaluate the energy change of the rearrangement reaction based on Karney and Borden's calculations (ref 10b) which showed the ketenimine and singlet PN were similar in energy.


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