While the overall transition energy is 23500 cm −1 (425 nm), which is too low in comparison with experiment, the variation with the torsional angle shows a clear trend with a maximum transition energy for the minimum of the S 0 potential and a minimal transition energy for the maximum potential.
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Optically induced charge-transfer in donor-acceptor-substituted p- and m- C<sub>2</sub>B<sub>10</sub>H<sub>12</sub> carboranes.
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