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The doublet anionic states of TCNQ-F4 (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane) have been studied at the Hartree-Fock and the Moller-Plesset (MP) perturbation theory levels (up to fourth order) with aug(sp)-pVDZ basis sets. Our results indicate that TCNQ-F4 forms a stable anion of B 2 g symmetry whose vertical electron attachment energy is 2.893 eV (at the MP4 level). In addition, we found two valence excited electronic states (2 2 B 3 u and 1 2 A g ) of the anion that are stable vertically with respect to the neutral parent. The electronic stability of the third excited state (a core-excited 1 2 B 3 u state) needs to be further investigated. We conclude that the neutral TCNQ-F4 at its equilibrium D 2 h geometry may attach an excess electron to form any of these four states (i.e., 1 2 B 2 g , 1 2 B 3 u , 2 2 8 3 u , and 1 2 A g ) and the corresponding MP4 vertical attachment energies (VAE) are 2.893, 0.822, 0.244, and 0.072 eV, respectively. However, due to second-order Jahn-Teller distortion, only the ground anionic state ( 1 2 B 2 g ) possesses a minimum at D 2 h symmetry. For the two valence excited states (2 2 B 3 u and 1 2 A g ), negative curvatures cause out-of-plane deformations that lead to (i) an increase of the energy of the latter (1 2 A g ) state and (ii) achieving a minimum-energy structure of C 2 symmetry for the former where this state becomes a doublet A state and its vertical electronic stability increases to 2.721 eV.

Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane