publication . Article . 2009

Electron Attachment to Dye-Sensitized Solar Cell Components: Rhodanine and Rhodanine-3-acetic Acid

A. Modelli; D. Jones; S.A. Pshenichnyuk;
  • Published: 28 Dec 2009 Journal: The Journal of Physical Chemistry C, volume 114, pages 1,725-1,732 (issn: 1932-7447, eissn: 1932-7455, Copyright policy)
  • Publisher: American Chemical Society (ACS)
  • Country: Italy
The energies of electron attachment associated with temporary occupation of pi* and sigma* virtual orbitals of the pentaheterocyclic rhodanine molecule are measured in the gas phase with electron transmission spectroscopy (ETS). The corresponding orbital energies of the neutral molecule, supplied by B3LYP/6-31G(d) calculations and scaled using an empirically calibrated linear equation, are compared with the experimental vertical attachment energies (VAEs). The same computational procedure is applied to rhodanine-3-acetic acid, proposed as a possible component of dye-sensitized solar cells. In addition, the (positive) vertical and adiabatic electron affinities ar...
arXiv: Physics::Chemical PhysicsPhysics::Atomic and Molecular Clusters
free text keywords: General Energy, Physical and Theoretical Chemistry, Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films, Chemistry, Photochemistry, Atomic orbital, Rhodanine, chemistry.chemical_compound, Dissociation (psychology), medicine.symptom, medicine, Ion, Molecule, Electron affinity, Spectroscopy, Dye-sensitized solar cell, ANION STATES, DISSOCIATIVE ELECTRON ATTACHMENT, SOLAR CELLS, ETS
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