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Electron Attachment To Dye-Sensitized Solar Cell Components: Cyanoacetic Acid, Alberto Modelli, Paul Burrow
Electron Attachment To Dye-Sensitized Solar Cell Components: Cyanoacetic Acid, Alberto Modelli, Paul Burrow
Paul Burrow Publications
The energies of electron attachment associated with temporary occupation of the lower-lying virtual orbitals of cyanoacetic acid (CAA), proposed as a possible component of dye-sensitized solar cells, and its derivative methyl cyanoacetate (MCA) 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 vertical and adiabatic electron affinities are also evaluated at the B3LYP/6-31+G(d) level as the anion/neutral total energy difference. Dissociative electron attachment spectroscopy …