Article ID Journal Published Year Pages File Type
5389406 Chemical Physics Letters 2007 5 Pages PDF
Abstract
Molecular properties of betanidin, betanin and geomphrenin relevant to their role in dye-sensitized solar cells have been studied using DFT and TDDFT at the B3LYP/6-31G(d) level. Ground state geometries, electronic transition energies, oxidation potentials, proton affinities and vibrational-electronic coupling constants are reported.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
DFT characterization of the optical and redox properties of natural pigments relevant to dye-sensitized solar cells
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