Energies of Low-lying Excited States and Reactivity of Giant Polycyclic Aromatic Hydrocarbons with a Hole Inside

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Author(s)

    • YANG Xia
    • Department of Chemistry, Graduate School of Science, Tohoku University
    • HAJGATO Balazs
    • Department of Chemistry, Graduate School of Science, Tohoku University
    • YAMADA Megumi
    • Department of Chemistry, Graduate School of Science, Tohoku University
    • OHNO Koichi
    • Department of Chemistry, Graduate School of Science, Tohoku University

Abstract

By studying the lowest singlet and triplet excitations of a series of large polycyclic aromatic hydrocarbons (PAHs) by means of ZINDO and MO/8E methods, there appear blue shifts for those holed PAHs, in contrast to the ordinary π-conjugated systems with simple red shifts. In all investigated PAHs the even-layered holed PAHs show higher aromatic character. In addition, there is larger global softness in this kind of widely delocalized π-systems from reactivity indices.

Journal

  • Chemistry Letters

    Chemistry Letters 34(4), 506-507, 2005-04-05

    The Chemical Society of Japan

References:  16

  • <no title>

    WEISMAN J. L.

    Astrophys. J. 587, 256, 2003

    Cited by (1)

  • <no title>

    KNIPP D.

    J. Non-Cryst. Solid, 2002

    Cited by (1)

  • <no title>

    DIMITRAKOPOULOS C. D.

    Science 283, 822, 1999

    Cited by (10)

  • <no title>

    WATSON M. D.

    Chem. Rev. 101, 1267, 2001

    Cited by (3)

  • <no title>

    STEIN S. E.

    J. Am. Chem. Soc. 109, 3721, 1987

    Cited by (3)

  • <no title>

    GAUSSIAN 03, 2003

    Cited by (2)

  • <no title>

    OHNO K.

    Int. Electron. J. Mol. Des. 1, 636, 2002

    Cited by (1)

  • <no title>

    OHNO K.

    J. Chem. Phys. 85, 5524, 1991

    Cited by (1)

  • <no title>

    ZERNER M. C.

    Rev. Comp. Chem. 2, 313, 1991

    Cited by (1)

  • <no title>

    HIRUTA K.

    J. Chem. Soc., Perkin Trans. 2, 1995

    Cited by (1)

  • <no title>

    HAJGATO B.

    Chem. Phys. Lett. 385, 512, 2004

    Cited by (1)

  • <no title>

    CLAR E.

    The Aromatic Sextet, 1972

    Cited by (4)

  • <no title>

    PARR R. G.

    Density-Functional Theory of Atoms and Molecules, 1988

    Cited by (1)

  • <no title>

    SCHLEYER P. V. R.

    J. Am. Chem. Soc. 119, 12669, 1997

    DOI  Cited by (2)

  • <no title>

    TANDON K.

    Phys. Rev. B 67, 045109, 2003

    Cited by (1)

  • <no title>

    PARR R. G.

    J. Am. Chem. Soc. 121, 1922, 1999

    Cited by (3)

Codes

  • NII Article ID (NAID)
    10015515107
  • NII NACSIS-CAT ID (NCID)
    AA00603318
  • Text Lang
    ENG
  • Article Type
    SHO
  • ISSN
    03667022
  • Data Source
    CJP  J-STAGE 
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