Triplet states in oligomeric materials: Electron energy loss spectroscopy of thiophene and bithiophene and extrapolation to the polymer

文献情報

出版日 2003-01-27

DOI 10.1039/B210845C

インパクトファクター 3.676

著者

Helge Haberkern, Knut R. Asmis, Michael Allan, Petra Swiderek

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要旨

High-resolution electron-energy-loss spectra of thiophene and bithiophene have been measured in the range of the low-lying singlet–triplet excitations. In combination with ab-initio calculations the observed vibrational structure within the S0 → T1 and S0 → T2 bands of thiophene is assigned and adiabatic transition energies are determined. The study of bithiophene aimed at the search for the S0 → T2 band. This transition has not been unambiguously located. The adiabatic S0 → T1 energy of thiophene, together with previous results from literature, yields a consistent set of solid phase data that can be used to model the chain length dependence of S0 → T1 excitation energies in oligothiophenes. Based on this data set and others, currently used extrapolation procedures aiming at a prediction of polymer excitation energies are evaluated. In addition, it is shown that recent semiempirical calculations do not correctly describe the convergence of the S0 → T1 energies towards infinite chain length. It is therefore advisable to apply suitable modern ab-initio methods to this problem.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Triplet states in oligomeric materials: Electron energy loss spectroscopy of thiophene and bithiophene and extrapolation to the polymer

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Physical Chemistry Chemical Physics

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