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Volumn 114, Issue 32, 2010, Pages 13838-13845

Intermolecular effects on the hole states of triisopropylsilylethynyl- substituted oligoacenes

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE INJECTION BARRIERS; CORE SIZE; DELOCALIZATIONS; ELECTRONIC STRUCTURE CALCULATIONS; GASPHASE; HOLE STATE; HOMO-LUMO ENERGY GAP; INTERMOLECULAR EFFECTS; INTERMOLECULAR INTERACTIONS; IONIZATION ENERGIES; OXIDATION POTENTIALS; PENTACENES; POLARIZATION EFFECT; SOLID-PHASE; SOLUTION-PHASE OXIDATION; TETRACENE;

EID: 77956150626     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp103026q     Document Type: Article
Times cited : (28)

References (45)
  • 10
    • 68149118284 scopus 로고    scopus 로고
    • Bruetting, W., Ed., Wley- VCH Verlag GmbH & Co. KGaA: Weinheim, Germany
    • Bruetting, W., Ed. In Physics of Organic Semiconductors; Wiley- VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2005; p 536.
    • (2005) Physics of Organic Semiconductors , pp. 536
  • 28
    • 77956150702 scopus 로고    scopus 로고
    • Note
    • As is the common practice, the negative of the energy for removal of an electron from a neutral molecule to produce the lowest energy positive ion is referred to as the HOMO energy. This energy is represented in different ways both experimentally and computationally. In the ionization experiments the HOMO energy is represented by the first ionization energy. In the electrochemistry experiments the HOMO energy is represented by the absolute first oxidation potential. Similarly, the absolute first reduction potential is the energy for addition of an electron, or the LUMO energy. In the computations in this work the HOMO energy is represented by the calculated ionization energy, which is calculated as the difference in total energy between the positive ion (or negative ion for the LUMO energy) and the neutral molecule. The relationship of these energies to Hartree- Fock orbital eigenvalues or Kohn-Sham orbital energies is not used in this work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.