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Volumn 35, Issue 13, 1996, Pages 3885-3890

Electronic structure of bis(2,4-pentanedionato-O,O')oxovanadium(IV). A photoelectron spectroscopy, electronic spectroscopy, and ab initio molecular orbital study

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EID: 0001542261     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic951457q     Document Type: Article
Times cited : (30)

References (49)
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    • note
    • This is, of course, contrary to any intuition, which suggests that the partially filled orbital should have the highest orbital energy. In contrast, it is a clear indication that the minimization of the total energy of an open-shell system does not necessarily correspond to the minimization of a sum of occupation numbers times orbital energies.
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    • and references therein
    • For an accurate analysis of this phenomena, see: Ferreira, R. Struct. Bonding (Berlin) 1976, 31, 1, and references therein.
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    • Ferreira, R.1
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    • See, for example: (a) Doran, M.; Hillier, I. H.; Seddon, E. A.; Seddon, K. R.; Thomas, V. H.; Guest, M. F. Chem. Phys. Lett. 1979, 63, 612. (b) Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1981, 20, 1962. (c) Hand, R. W.; Hunt, W. J.; Schaefer, H. F., III J. Am Chem. Soc. 1973, 95, 4517. (d) Bagus, P S.; Schaefer, H. F. J. Chem. Phys. 1973, 58, 1844. (e) Di Bella, S.; Gulino, A.; Lanza, G.; Fragala, I.; Marks, T J J. Phys. Chem. 1993, 97, 11673. (f) Di Bella, S.; Lanza, G.; Fragala, I ; Marks, T. J. Organometallics 1996, 15, 205.
    • (1979) Chem. Phys. Lett. , vol.63 , pp. 612
    • Doran, M.1    Hillier, I.H.2    Seddon, E.A.3    Seddon, K.R.4    Thomas, V.H.5    Guest, M.F.6
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    • See, for example: (a) Doran, M.; Hillier, I. H.; Seddon, E. A.; Seddon, K. R.; Thomas, V. H.; Guest, M. F. Chem. Phys. Lett. 1979, 63, 612. (b) Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1981, 20, 1962. (c) Hand, R. W.; Hunt, W. J.; Schaefer, H. F., III J. Am Chem. Soc. 1973, 95, 4517. (d) Bagus, P S.; Schaefer, H. F. J. Chem. Phys. 1973, 58, 1844. (e) Di Bella, S.; Gulino, A.; Lanza, G.; Fragala, I.; Marks, T J J. Phys. Chem. 1993, 97, 11673. (f) Di Bella, S.; Lanza, G.; Fragala, I ; Marks, T. J. Organometallics 1996, 15, 205.
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    • See, for example: (a) Doran, M.; Hillier, I. H.; Seddon, E. A.; Seddon, K. R.; Thomas, V. H.; Guest, M. F. Chem. Phys. Lett. 1979, 63, 612. (b) Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1981, 20, 1962. (c) Hand, R. W.; Hunt, W. J.; Schaefer, H. F., III J. Am Chem. Soc. 1973, 95, 4517. (d) Bagus, P S.; Schaefer, H. F. J. Chem. Phys. 1973, 58, 1844. (e) Di Bella, S.; Gulino, A.; Lanza, G.; Fragala, I.; Marks, T J J. Phys. Chem. 1993, 97, 11673. (f) Di Bella, S.; Lanza, G.; Fragala, I ; Marks, T. J. Organometallics 1996, 15, 205.
    • (1973) J. Am Chem. Soc. , vol.95 , pp. 4517
    • Hand, R.W.1    Hunt, W.J.2    Schaefer III, H.F.3
  • 29
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    • See, for example: (a) Doran, M.; Hillier, I. H.; Seddon, E. A.; Seddon, K. R.; Thomas, V. H.; Guest, M. F. Chem. Phys. Lett. 1979, 63, 612. (b) Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1981, 20, 1962. (c) Hand, R. W.; Hunt, W. J.; Schaefer, H. F., III J. Am Chem. Soc. 1973, 95, 4517. (d) Bagus, P S.; Schaefer, H. F. J. Chem. Phys. 1973, 58, 1844. (e) Di Bella, S.; Gulino, A.; Lanza, G.; Fragala, I.; Marks, T J J. Phys. Chem. 1993, 97, 11673. (f) Di Bella, S.; Lanza, G.; Fragala, I ; Marks, T. J. Organometallics 1996, 15, 205.
    • (1973) J. Chem. Phys. , vol.58 , pp. 1844
    • Bagus, P.S.1    Schaefer, H.F.2
  • 30
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    • See, for example: (a) Doran, M.; Hillier, I. H.; Seddon, E. A.; Seddon, K. R.; Thomas, V. H.; Guest, M. F. Chem. Phys. Lett. 1979, 63, 612. (b) Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1981, 20, 1962. (c) Hand, R. W.; Hunt, W. J.; Schaefer, H. F., III J. Am Chem. Soc. 1973, 95, 4517. (d) Bagus, P S.; Schaefer, H. F. J. Chem. Phys. 1973, 58, 1844. (e) Di Bella, S.; Gulino, A.; Lanza, G.; Fragala, I.; Marks, T J J. Phys. Chem. 1993, 97, 11673. (f) Di Bella, S.; Lanza, G.; Fragala, I ; Marks, T. J. Organometallics 1996, 15, 205.
    • (1993) J. Phys. Chem. , vol.97 , pp. 11673
    • Di Bella, S.1    Gulino, A.2    Lanza, G.3    Fragala, I.4    Marks, T.J.5
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    • See, for example: (a) Doran, M.; Hillier, I. H.; Seddon, E. A.; Seddon, K. R.; Thomas, V. H.; Guest, M. F. Chem. Phys. Lett. 1979, 63, 612. (b) Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1981, 20, 1962. (c) Hand, R. W.; Hunt, W. J.; Schaefer, H. F., III J. Am Chem. Soc. 1973, 95, 4517. (d) Bagus, P S.; Schaefer, H. F. J. Chem. Phys. 1973, 58, 1844. (e) Di Bella, S.; Gulino, A.; Lanza, G.; Fragala, I.; Marks, T J J. Phys. Chem. 1993, 97, 11673. (f) Di Bella, S.; Lanza, G.; Fragala, I ; Marks, T. J. Organometallics 1996, 15, 205.
    • (1996) Organometallics , vol.15 , pp. 205
    • Di Bella, S.1    Lanza, G.2    Fragala, I.3    Marks, T.J.4
  • 41
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    • See, for example: (a) Ciliberto, E.; Di Bella, S ; Fragalà, I.; Burton, N. A.; Hillier, I. H.; Kendrick, J.; Guest, M. F. J. Chem. Soc., Dalton Trans. 1990, 849. (b) Burton, N. A.; Hillier, I. H.; Guest, M. F.; Kendrick, J. Chem. Phys. Lett. 1989, 155, 195. (c) Moncrieff, D., Hillier, I. H.; Saunders, V. R.; von Niessen, W. Inorg. Chem. 1985, 24, 4247.
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    • Burton, N.A.1    Hillier, I.H.2    Guest, M.F.3    Kendrick, J.4
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    • See, for example: (a) Ciliberto, E.; Di Bella, S ; Fragalà, I.; Burton, N. A.; Hillier, I. H.; Kendrick, J.; Guest, M. F. J. Chem. Soc., Dalton Trans. 1990, 849. (b) Burton, N. A.; Hillier, I. H.; Guest, M. F.; Kendrick, J. Chem. Phys. Lett. 1989, 155, 195. (c) Moncrieff, D., Hillier, I. H.; Saunders, V. R.; von Niessen, W. Inorg. Chem. 1985, 24, 4247.
    • (1985) Inorg. Chem. , vol.24 , pp. 4247
    • Moncrieff, D.1    Hillier, I.H.2    Saunders, V.R.3    Von Niessen, W.4
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    • note
    • 12.3Ib to the ionisations of filled metal-d orbitals. Further studies combining He I/He II and ab initio calculations are in progress.
  • 49
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    • 35
    • 35


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