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As a kind of novel organometallic complexes, the cyclopentadienylcobalt (CpCo) linear [4]phenylene complexes (4 = number of benzene rings) display efficient switchable nonlinear optical (NLO) response when CpCo reversibly migrates along the linear [4]phenylene triggered by heating or lighting. In this paper, the second-order NLO properties for CpCo linear [4]phenylene complexes were calculated by using the density functional theory (DFT) methods with four functionals. All of the functionals yield the same order of β tot values: 1&lt;2&lt;4&lt;3. The effect of solvent on second-order NLO properties has been studied using polarized continuum model (PCM) in the tetrahydrofuran (THF) solution. The solvent leads to a slight enhancement of the NLO responses for the studied complexes relevant to their NLO responses in vacuo. The electronic absorption spectra were investigated by the TDDFT methods. The TDDFT calculations indicate that the maximum absorption peaks of complexes 2-4 in the near-infrared spectrum area show the bathochromic shift together with a decreasing intensity compared to complex 1. We have also found that the cobalt (Co) atom acts as a donor in all the organometallic complexes and the d → π* and π → π* charge transfer (CT) transitions contribute to the enhancement of second-order NLO response. Furthermore, two experimentally existing complexes 1 and 3 are found to have a large difference in β tot values. It is our expectation that this difference may stimulate the search for a new type of switchable NLO material based on CpCo linear [4]phenylene complexes.

Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes