Abstract
In this contribution, our aim is to study the linear and non-linear optical activity and their variation with the addition/removal of electron withdrawing and electron donating groups in hexafluorinated dithienylethenes (HFDTE). By varying the terminal groups in the parent HFDTE, we have considered 16 closed-open pairs of substituted HFDTE and studied their electronic structures, one and two-photon absorption spectra and static first hyperpolarizability. All the calculations have been performed using the state-of-the-art linear and quadratic response theory within the framework of TD-DFT methods. RI-CC2 method is used as a reference to validate the applicability of TD-DFT method.
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