The effects of H-F and H-D substitutions on Jahn-Teller effects and charge transfer in the monocations of B, N-substituted acenes

The effects of H-D and H-F substitution on the electron-phonon interactions in the monocations of B, N-substituted acenes are studied. The B-N stretching modes around 1400 cm−1 afford large electron-phonon coupling constants in the monocations of B3N3F6 (1f) and B5N5F8 (2f). The total electron-phonon coupling constants for the monocations (lHOMO) are 0.479 and 0.402 eV in 1f and 2f, respectively. The lHOMO values become much larger by H-F substitution than by H-D substitution in the monocations of B, N-substituted acenes. The reason for the calculational results are discussed in detail in view of the phase patterns of the frontier orbitals and the vibronic active modes. The effects of H-D and H-F substitution on the charge transfer in the positively charged B, N-substituted acenes are also discussed.