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Abstract
The polarized reflection spectra of BDNT, BDNT-PF6 and BDNT-(PF6)2 have been measured on several crystal faces of the single crystals and compared with the solution spectra of BDNT, BDNT+ and BDNT2+. The spectra of the BDNT crystals have been successfully interpreted in terms of the theory of directional dispersion. Based on this interpretation, the electronic spectra of BDNT, BDNT+ and BDNT2+ have been reasonably assigned to the electronic transitions expected from the molecular orbital calculations. We found a disproportionation reaction in the acetonitrile solution of m-BDNT-PF6, which means that the dication state is close to the monocation state. This is in accord with the low excitation energy (3.5 × 103 cm–1) of the charge-transfer band in m-BDNT-PF6. The vibrational bands of BDNT, m-BDNT-PF6 and BDNT-(PF6)2 are presented and discussed.
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