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{{DISPLAYTITLE:The Photochemical Dimerization of 4-Nitro-2-Phenylindone. A DFT Study}}
{{#seo:
|title=The Photochemical Dimerization of 4-Nitro-2-Phenylindone. A DFT Study - Top Italian Scientists Journal
|description=A DFT study of the photochemical dimerization on 4-nitro-2-phenylindone has been performed.
|keywords=Photochemistry, Indone dimerization, DFT
|citation_author=D’Auria,Maurizio; Emanuele,Lucia; Racioppi,Rocco
|citation_journal_title=Top Italian Scientists Journal 
|citation_publication_date=2024/06/03 
|citation_title=The Photochemical Dimerization of 4-Nitro-2-Phenylindone. A DFT Study
|citation_keywords=Photochemistry; Indone dimerization; DFT
|citation_publisher=Top Italian Scientists
|citation_volume=1
|citation_issue=3
|citation_doi=10.62684/EYVJ9669
|citation_issn=3033-5132
|}}
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| '''Published'''
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| June 3, 2024
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| '''Title''' 
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| style="width:200px;" | The Photochemical Dimerization of 4-Nitro-2-Phenylindone. A DFT Study
|- 
| '''Authors'''
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|   Maurizio D’Auria, Lucia Emanuele, Rocco Racioppi.
|-
| '''DOI'''
|-
| [https://doi.org/10.62684/EYVJ9669 10.62684/EYVJ9669]
|-
| '''Keywords'''
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| Photochemistry; Indone dimerization; DFT
|-
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'''[https://topitalianscientists.org/tis/52759/Maurizio_D'Auria_-_Top_Italian_Scientist_in_Chemistry Maurizio D'Auria]'''<sup>(a)</sup>, '''Lucia Emanuele'''<sup>(b)</sup>, '''Rocco Racioppi'''<sup>(a)</sup>.

<sup>(a)</sup> Dipartimento di Scienze, Università della Basilicata, Via dell’Ateneo Lucano 10, 85100 Potenza, Italy. Email: maurizio.dauria@unibas.it; rocco.racioppi@unibas.it

<sup>(b)</sup> Department of Arts and Restoration, University of Dubrovnik, Branitelja Dubrovnika 41, 20000 Dubrovnik, Croatia. Email: lemanuel@unidu.hr

==Abstract==
A DFT study of the photochemical dimerization on 4-nitro-2-phenylindone has been performed. The reaction was performed by Marussia Bakunin in 1911 but the reaction products were not identified. Calculations allow us to know that the reaction occurred through the first excited singlet state. The nature of the first excited singlet state allowed the formation of both head-to-head and head-to-tail dimers. Finally, the main product was the syn-trans head-to-tail dimer, while the other two compounds found by Bakunin in lower yields were the syn-trans head-to-head dimer and the syn-cis head-to-tail dimer. The results described by Bakunin can not be interpreted assuming the reaction occurred through the formation of the excited triplet state.

==Declarations==
===Conflict of Interest===
The Authors declare that there is no conflict of interest.

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</ol>

[[Category:Open Access]]

[[Category:Article]]

[[Category:Chemistry]]