Theoretical investigation of the photochromic properties of [2.2]paracyclophane-bridged imidazole dimers and bis(imidazole) dimers

[2.2]paracyclophane-bridged imidazole dimers are excellent candidates to build fast photochromic devices with practical applications in full-colour holographic display. Herein, we propose an accurate, yet affordable, computational protocol relying on (TD-)DFT for investigating the structural, thermodynamical and optical properties of these systems, three properties of fundamental importance for their potential applications in fast light modulator devices. Within this theoretical framework, we provide an interpretation of the stepwise two-photon photochromic reaction observed for a symmetric [2.2]paracyclophane-bridged bis(imidazole dimer) and propose a new dissymmetric dimer with potential wavelength-dependent photoactivity.

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