Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/5111
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dc.contributor.authorSaraswat, Mayank-
dc.contributor.authorRavi, Satyam-
dc.contributor.authorShamasundar, K. R.-
dc.contributor.authorVenkataramani, Sugumar-
dc.date.accessioned2023-08-23T16:22:36Z-
dc.date.available2023-08-23T16:22:36Z-
dc.date.issued2022-
dc.identifier.citationJournal of Physical Chemistry A, 126(4), 557-567.en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.1c09317-
dc.identifier.urihttp://hdl.handle.net/123456789/5111-
dc.descriptionOnly IISER Mohali authors are available in the record.en_US
dc.description.abstractWe report matrix isolation infrared spectroscopic studies to characterize 3,6-didehydropyridazine 6, a heterocyclic analogue of para benzyne, combined with computations. In this regard, we have utilized 3,6-diiodopyridazine 11 as a photolytic precursor. The experiments toward the generation of the biradical are carried out in argon and nitrogen matrices at 4 K. Instead of the elusive biradical, we have observed a ring-opening product maleonitrile (Z)-7 upon irradiation at 254 nm. In contrast, prolonged irradiation at 254 nm leads only to Z-E isomerization, forming fumaronitrile (E)-7. The mechanistic aspects of ring-opening, product selectivity, and Z-E photoisomerization steps have been investigated in detail using high-level ab initio computations. These studies have found that 3,6-didehydropyridazine 6 is an untraceable intermediate, and the ring-opening step leading to maleonitrile is barrierless. In addition, we have proposed the involvement of the S1 (π–π*) state via conical intersection in the Z-E photoisomerization of maleonitrile.en_US
dc.language.isoen_USen_US
dc.publisherACS Publicationsen_US
dc.subjectPhotochemistry of 3,6-Didehydropyridazineen_US
dc.subjectBiradical─An Untraceable Para Benzyneen_US
dc.titlePhotochemistry of 3,6-Didehydropyridazine Biradical─An Untraceable Para Benzyne Analogueen_US
dc.typeArticleen_US
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