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...
محفوظ في:
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| مؤلفون آخرون: | , , , |
| منشور في: |
2021
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| الموضوعات: | |
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إضافة وسم
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| _version_ | 1864513552595812352 |
|---|---|
| author | Ismail Badran (1989553) |
| author2 | Said Tighadouini (2284498) Smaail Radi (2284504) Abdelkader Zarrouk (1900912) Ismail Warad (7120355) |
| author2_role | author author author author |
| author_facet | Ismail Badran (1989553) Said Tighadouini (2284498) Smaail Radi (2284504) Abdelkader Zarrouk (1900912) Ismail Warad (7120355) |
| author_role | author |
| dc.creator.none.fl_str_mv | Ismail Badran (1989553) Said Tighadouini (2284498) Smaail Radi (2284504) Abdelkader Zarrouk (1900912) Ismail Warad (7120355) |
| dc.date.none.fl_str_mv | 2021-04-05T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.molstruc.2020.129799 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Experimental_and_first-principles_study_of_a_new_hydrazine_derivative_for_DSSC_applications/24087657 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Physical sciences Atomic, molecular and optical physics hydrazine DFT TDDFT exo-endo isomerization DSSC dye-sensitized optical activity |
| dc.title.none.fl_str_mv | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <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> |
| eu_rights_str_mv | openAccess |
| id | Manara2_07dbe3f27ad988aaeadb5314d92b068b |
| identifier_str_mv | 10.1016/j.molstruc.2020.129799 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24087657 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Experimental and first-principles study of a new hydrazine derivative for DSSC applicationsIsmail Badran (1989553)Said Tighadouini (2284498)Smaail Radi (2284504)Abdelkader Zarrouk (1900912)Ismail Warad (7120355)Chemical sciencesPhysical chemistryPhysical sciencesAtomic, molecular and optical physicshydrazineDFTTDDFTexo-endo isomerizationDSSCdye-sensitizedoptical activity<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>2021-04-05T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.molstruc.2020.129799https://figshare.com/articles/journal_contribution/Experimental_and_first-principles_study_of_a_new_hydrazine_derivative_for_DSSC_applications/24087657CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/240876572021-04-05T00:00:00Z |
| spellingShingle | Experimental and first-principles study of a new hydrazine derivative for DSSC applications Ismail Badran (1989553) Chemical sciences Physical chemistry Physical sciences Atomic, molecular and optical physics hydrazine DFT TDDFT exo-endo isomerization DSSC dye-sensitized optical activity |
| status_str | publishedVersion |
| title | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| title_full | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| title_fullStr | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| title_full_unstemmed | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| title_short | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| title_sort | Experimental and first-principles study of a new hydrazine derivative for DSSC applications |
| topic | Chemical sciences Physical chemistry Physical sciences Atomic, molecular and optical physics hydrazine DFT TDDFT exo-endo isomerization DSSC dye-sensitized optical activity |