Diferrocenyl oligothiophene wires: Raman and quantum chemical study of valence-trapped cations

Journal Article · Wed Dec 21 00:00:00 EST 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3669653· OSTI ID:22038812

Rodriguez Gonzalez, Sandra; Lopez Navarrete, Juan T; Casado, Juan ^[1]; Arago, Juan; Viruela, Pedro M; Orti, Enrique ^[2]; Sato, Masa-aki ^[3]

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1. Department of Physical Chemistry, University of Malaga, Campus de Teatinos s/n, 29071 Malaga (Spain)
2. Instituto de Ciencia Molecular, Universidad de Valencia, 46980 Paterna, Valencia (Spain)
3. Graduate School of Maritime Science, Kobe University, 5-1-1 Fukae-Minami, Higashinada, Kobe 658-0022 (Japan)

A combination of Raman spectroscopy and density functional theory calculations is used to describe the structural and spectroscopic properties of the different isomeric cations of diferrocenyl quaterthiophenes. Isomerisation of the thienyl {beta}-positions provides site selective oxidation, which gives rise to species that can interconvert by moving the charge over the bridge. The spectroscopic study allows us to describe a sequence of stationary trapped cationic, either ferrocenyl or thienyl, states which constitutes an energy cascade of accessible sites through which the charge transfer can proceed.

• OSTI ID: 22038812
• Journal Information: Journal of Chemical Physics, Vol. 135, Issue 23; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
BRIDGES
CATIONS
DENSITY FUNCTIONAL METHOD
ISOMERIZATION
OXIDATION
RAMAN SPECTRA
RAMAN SPECTROSCOPY
TRAPPING
WASTE HEAT UTILIZATION