DFT study of two-photon absorption of octupolar molecules

Abstract : The two-photon absorption (TPA) properties of octupolar molecules based on a triphenyl-isocyanurate cyclotrimer, a 1,3,5-triphenyl-benzene or a triphenyl-triazine core were theoretically investigated using DFT and TD-DFT computations. These compounds are very promising regarding their potential application especially for optical limitation. These systems, which exhibit a threefold axis, contain three arms with a terminal electron donating group linked in 1, 3 and 5 positions to the central C 3 N 3 O 3 isocyanurate, benzene or triazine ring. The SAOP functional and a DZP basis set were selected for the TPA computations. The so-computed TPA energies and cross sections are in good agreement with the observed data. Increasing the strength of the donor terminal group enhances the TPA cross-section values. The compound with triazine core presents the highest two photon cross-section value compared to the values found for the isocyanurate or the 1,3,5-phenyl core as central ring. Furthermore, this study brings to light a cooperative enhancement of the TPA property between the three arms attached to the isocyanurate ring.
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Submitted on : Monday, December 16, 2019 - 12:24:53 PM
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Anissa Amar, Abdou Boucekkine, Frederic Paul, Olivier Mongin. DFT study of two-photon absorption of octupolar molecules. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2019, 138 (9), in press. ⟨10.1007/s00214-019-2494-2⟩. ⟨hal-02278413⟩

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