Substitution effects on the frontier orbitals of 3,4,9,10-perylene bis(dicarboximide). A computational quantum chemistry study with insights into the electronic properties of organic semiconductors

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15 Citations (Scopus)

Abstract

Quantum chemical (semiempirical and density functional theory) calculations have been performed on the 3,4,9,10-perylene-bis(dicarboximide) (PCI) molecule and fifteen of its N-alkyl or N-aryl derivatives. Electron-attractive substituents have the effect of lowering the energies of both frontier orbitals of PCI while electron-donative substituents exert the opposite effect. These observations should be useful in the design of novel perylene-based molecules for applications in the field of organic electronics.

Original languageEnglish
Pages (from-to)57-63
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume686
Issue number1-3
DOIs
Publication statusPublished - 2004 Oct 25

Keywords

  • Density functional theory
  • Frontier orbitals
  • Perylene-based molecules
  • Quantum chemistry
  • Semiempirical methods

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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