Theoretical calculations on the valence electronic structure of naphthalocyanine: comparison with experimental photoemission data

  • Ortí E
  • Crespo R
  • Piqueras M
 et al. 
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We present a theoretical investigation of the electronic structure of metal-free 2,3-naphthalocyanine (2,3-H2Nc) using the valence effective Hamiltonian (VEH) technique. The VEH-DOVS curves obtained for 2,3-H2Nc are correlated with those calculated for naphthalene molecule and a one-to-one correspondence is found. From the electronic structure standpoint, naphthalocyanine has to be viewed as formed by joining four naphthalene moieties to the central carbon-nitrogen ring. An excellent quantitative agreement is found between VEH-DOVS curves and experimental photoemission data. © 1993.

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  • E. Ortí

  • R. Crespo

  • M. C. Piqueras

  • P. M. Viruela

  • F. Tomás

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