Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/3179
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dc.contributor.authorSah, C.-
dc.contributor.authorSaraswat, M.-
dc.contributor.authorVenkataramani, Sugumar-
dc.date.accessioned2020-12-16T09:37:09Z-
dc.date.available2020-12-16T09:37:09Z-
dc.date.issued2020-
dc.identifier.citationComputational and Theoretical Chemistry, 1191en_US
dc.identifier.other10.1016/j.comptc.2020.113025-
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S2210271X2030325X-
dc.identifier.urihttp://hdl.handle.net/123456789/3179-
dc.descriptionAuthors sequences are not necessary in order-
dc.descriptionOnly IISERM authors are available in the record.-
dc.description.abstractSpin density is very vital in understanding the thermodynamic stability of radicals, biradicals, etc. To obtain insights on reactivity aspects of radicals using it, we carried out theoretical investigations on the unimolecular and bimolecular reactions of pyridyl 1a-c, pyridyl-N-oxide 2a-c, and pyridinyl 3a-c radical isomers. For all the radicals, we computed the C[sbnd]H bond dissociation energies (BDEs), isomerization reactions through the 1,2-H shift, unimolecular decomposition channels, and the bimolecular reactions with small molecules H2, H2O, CO, CO2, CH4, and CH3OH. Remarkably, spin density at the radical center or the transition state manifested the observed reactivity patterns.en_US
dc.language.isoen_USen_US
dc.publisherElsevier B.V.en_US
dc.subjectDensity functional theoryen_US
dc.subjectRadical chemistryen_US
dc.subjectReactive intermediateen_US
dc.subjectSpin densityen_US
dc.titleInsights on unimolecular and bimolecular reactivity patterns of pyridyl, pyridyl-N-oxide, and pyridinyl radicals through spin densityen_US
dc.typeArticleen_US
Appears in Collections:Research Articles

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