Experimental and first-principles study of a new hydrazine derivative for DSSC applications
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 exo-endo 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 exo-endo isomerization was located using density functional theory (DFT). The activation barrier is estimated to be 110.5 kJ/mol (in vacuo). The endo isomer was found to be slightly more stable than the exo 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 vacuo, water, and methanol. To explore the potential of the new compound as a DSSC sensitizer, the emission spectrum was also constructed by optimizing the singlet electronic excited state.
Other Information
Published in: Journal of Molecular Structure
License: http://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.1016/j.molstruc.2020.129799
Funding
Open Access funding provided by the Qatar National Library
History
Language
- English
Publisher
ElsevierPublication Year
- 2021
License statement
This Item is licensed under the Creative Commons Attribution 4.0 International LicenseInstitution affiliated with
- Qatar University
- College of Arts and Sciences - QU