Trifluorobenzene cation

Table 1 Symmetry species (j) of the various vibrational modes entering the elements of the 5x 5 vibronic Hamiltonian matrices for the mono-fluorobenzene (F-Bz+), 1,2-, 1, 3-, 1,4- difluoroben-zene and 1,2,3-trifluorobenzene cations. The entries not appearing at all, e.g. are zero. See...

This was the case for the vibrational modes of A2 symmetry in the 1,2-difluorobenzene, B, A2 symmetries in the case of the 1,3-difluorobenzene and 1,2,3-trifluorobenzene cations. As stated in Table 1 the interactions between some electronic states are negligible which appear as zero entries in the off-diagonal terms of (15), (8). But one should note that in case of a 3 x 3 coupling matrix the imperceptible coupling between two electronic states may have an important effect on the coupling of the other two electronic states. 

Harper and Lynden-Bell [40] studied 1 1 mixtures of benzene, 1,3,5-trifluorobenzene, and hexafluorobenzene in [QCilm][PFg]. For benzene it was found fhaf cations are concentrated above and below the plane of... 

At the equilibrium geometries of the neutrals, the symmetry assignments of these cationic doublet states, ordered by ascending vertical ionization potentials, are as follows. The obvious notations Bz+, E-Bz+, 1,2, 1,3, 1,4 and 1,2,3 correspond to the benzene, mono-fluorobenzene, ortho-, meta-, para-difluorobenzene isomers and 1,2,3-trifluorobenzene, respectively. (The numbers refer to the position of the... 

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