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Theoretical investigation of banert cascade reaction
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.ORCID iD: 0000-0002-6295-4112
Department of Chemistry, IIEST, Shibpur.
2018 (English)In: Royal Society Open Science, E-ISSN 2054-5703, Vol. 5, no 4, article id 171075Article in journal (Refereed) Published
Abstract [en]

Computational inside of Banert cascade reaction for triazole formation is studied with B3LYP/6-31G(d,p) level of theory. The reaction proceeds mainly by SN2 initial chloride displacement rather than SN2 -type attack. Furthermore, according to the rate of reaction calculation, SN2 displacement is much faster than SN2 displacement in the order of 8. The [3,3]-sigmatropic rearrangement for the conversion of propargyl azide into triazafulvene has been proved as the rate-determining step having highest activation energy parameter. Solvent effect on total course of reaction has been found negligible. Furthermore, effects of different density functional theory functionals and functional groups on activation energies of [3,3]-sigmatropic rearrangement of propargyl azide were also studied. BHHLYP, ωB97XD, M062X and BMK calculated ∆G are consistent with B3LYP.

Place, publisher, year, edition, pages
Royal Society Publishing , 2018. Vol. 5, no 4, article id 171075
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-68458DOI: 10.1098/rsos.171075ISI: 000431110100005PubMedID: 29765623Scopus ID: 2-s2.0-85045348270OAI: oai:DiVA.org:ltu-68458DiVA, id: diva2:1199826
Note

Validerad;2018;Nivå 2;2018-04-26 (andbra)

Available from: 2018-04-23 Created: 2018-04-23 Last updated: 2018-05-21Bibliographically approved

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