Experimental and first-principles study of a new hydrazine derivative for DSSC applications
<p dir="ltr">Hydrazine derivatives have a wide variety of applications in organic synthesis, material science, medical treatments, as well as the dye-sensitized solar cells (DSSC). In this work, the molecular structure, electronic spectra and first principles investigation for the &l...
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2021
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| Summary: | <p dir="ltr">Hydrazine derivatives have a wide variety of applications in organic synthesis, material science, medical treatments, as well as the dye-sensitized solar cells (DSSC). In this work, the molecular structure, electronic spectra and first principles investigation for the <i>exo-endo</i> isomerization in (1E,2E)-bis[1-(4-nitrophenyl)ethylidene]hydrazine were studied. The structural interactions and synthon formations have been determined experimentally via Hirshfeld surface analysis (HSA) and two-dimensional fingerprint plots (2D-FP). Furthermore, the solid-state XRD/HSA interactions have been used to explain the physical behavior of the compound. The transition state for the <i>exo-endo</i> isomerization was located using density functional theory (DFT). The activation barrier is estimated to be 110.5 kJ/mol (in <i>vacuo</i>). The <i>endo</i> isomer was found to be slightly more stable than the <i>exo</i> one. The UV-Vis spectra of the two isomers were obtained using time-dependent density functional theory (TDDFT) and compared to the experimental spectra in <i>vacuo</i>, water, and methanol. To explore the potential of the new compound as a DSSC sensitizer, the emission spectrum was also constructed by optimizing the <i>singlet</i> electronic excited state.</p><h2>Other Information</h2><p dir="ltr">Published in: Journal of Molecular Structure<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.molstruc.2020.129799" target="_blank">https://dx.doi.org/10.1016/j.molstruc.2020.129799</a></p> |
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