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Juan C. Delgado and Ronald G. Selsby Density Functional Theory Calculations on Rhodamine B and Pinacyanol Chloride. Optimized Ground State, Dipole Moment, Vertical Ionization Potential, Adiabatic Electron Affinity and Lowest Excited Triplet State Photochemistry and Photobiology 89

Article first published online: 26 SEP 2012 | DOI: 10.1111/j.1751-1097.2012.01222.x

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A theoretical gas phase picture of isolated cationic dyes salts of Pinacyanol Chloride and Rhodamine B yields the optimized ground state configuration, the Mulliken atom charges, total molecular energy and dipole moment. Open shell calculations are used to obtain the IP, adiabatic EA, lowest excited triplet state. The MOs indicate that the three HOMOs are not associated with the cation p system, but involve AOs on the Chloride anion interacting with the cation framework. The LUMOs of both dyes are π MO's on the cation.

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