Theoretical modeling of homogenous gold-catalyzed or NaH-supported alkyne cyclization

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dc.contributor.authorBasceken, Sinan
dc.date.accessioned2021-11-01T15:05:21Z
dc.date.available2021-11-01T15:05:21Z
dc.date.issued2021
dc.department[Belirlenecek]
dc.description.abstractGold-catalyzed or NaH-supported formation mechanisms of pyrazine and diazepines were investigated computationally. The structural properties of these heterocyclic compounds were studied in the gas phase and various solvents. Density functional theory, including B3LYP, WB97X-D, M06-2X, and M06 hybrid functional methods, was used to locate and discuss the energetics of the intermediates and the transition states. The nature of the substituents attached to the terminal alkyne played an essential role in these mechanisms. Electron-donating or electron-withdrawing substituents indicated in which direction the cyclization would evolve. Natural bond orbital analysis was performed to determine the chemoselectivity of the products.
dc.description.sponsorshipScientific Research Department (BAP) of Hitit UniversityHitit University [FEF.19001.19.003]en_US
dc.description.sponsorshipFinancial support from the Scientific Research Department (BAP, Project No. FEF.19001.19.003) of Hitit University is gratefully acknowledged. Thanks are also due to the Scientific and Technological Research Council of Turkey (TUBITAK) to use its ULAKBIM/TRUBA high performance and grid computing centre.en_US
dc.identifier.doi10.1007/s00706-021-02775-x
dc.identifier.endpage624en_US
dc.identifier.issn0026-9247
dc.identifier.issn1434-4475
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85107512250
dc.identifier.scopusqualityQ2
dc.identifier.startpage607en_US
dc.identifier.urihttps://doi.org/10.1007/s00706-021-02775-x
dc.identifier.urihttps://hdl.handle.net/11491/7239
dc.identifier.volume152en_US
dc.identifier.wosWOS:000659811200002
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[Belirlenecek]
dc.language.isoen
dc.publisherSpringer Wien
dc.relation.ispartofMonatshefte Fur Chemie
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAlkynesen_US
dc.subjectCyclizationsen_US
dc.subjectCatalystsen_US
dc.subjectDensity functional theoryen_US
dc.subjectComputational chemistryen_US
dc.titleTheoretical modeling of homogenous gold-catalyzed or NaH-supported alkyne cyclization
dc.typeArticle

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