Optical Absorption of Poly(thienylene vinylene)-Conjugated Polymers: Experiment and First Principle Theory
Citations Over TimeTop 10% of 2008 papers
Abstract
Optical absorption spectra of poly(thienylene vinylene) (PTV)-conjugated polymers have been studied at room temperature in the spectral range of 450−800 nm. A dominant peak located at 577 nm and a prominent shoulder at 619 nm are observed. Another shoulder located at 685 nm is observed at high concentration and after additional treatment (heat, sonification) only. Equilibrium atomic geometries and optical absorption of PTV conjugated polymers have also been studied by first principles density functional theory. For PTV in solvent, the theoretical calculations predict two equilibrium geometries with different interchain distances. By comparative analysis of the experimental and theoretical data, it is demonstrated that the new measured long-wavelength optical absorption shoulder is consistent with new optical absorption peak predicted for most energetically favorable PTV phase in the solvent. This shoulder is interpreted as a direct indication of increased interchain interaction in the solvent which has caused additional electronic energy structure transformations.
Related Papers
- → Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.(2016)5 cited
- → Computational studies of CO and CO+: Density functional theory and time-dependent density functional theory(2008)9 cited
- → Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution(2005)6 cited
- → Structural and Spectroscopic Characterization of Mer-[RhBr3(Me2pzH)3] (Me2pzH = 3, 5-Dimethylpyrazole); Interpreting the Results with Density Functional Theory Calculations(2010)6 cited