Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study

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dc.contributor.authorYıldız, Cem Burak
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:26:13Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:26:13Z
dc.date.issued2018
dc.departmentAksaray Teknik Bilimler Meslek Yüksekokulu
dc.description.abstractThe possible reaction mechanism of silagermenylidene and its NHC (N–heterocyclic carbene) coordinated form with N2O were investigated by DFT methods. Mainly, the potential energy surfaces of the five pathways I–IV were explored. Pathways I, II, III, and III’ deal with the oxidation of silagermenylidene, whereas that of NHC coordinated form is associated with pathways I, III, III’, and IV. Pathway I is initiated by the interaction between terminal N atom of N2O and Si atom of silagermenylidene in a stepwise manner. Pathway II details concerted direct oxidation of silagermenylidene. Pathways III and III’ are related to the concerted 1,3–dipolar cycloaddition steps. Pathway IV is about the interaction of terminal atoms of N2O with carbenic Ge atom of silagermenylidene. All the proposed pathways I–IV portray the isomerization of silagermenylidenes to silagermoxiranylidenes. The subsequent N2O addition to the silagermoxiranylidenes was also investigated in the present study. Somehow with a trend similar to silagermenylidenes, the proposed pathways I–IV exist for the second molecule N2O activation by silagermoxiranylidenes. A comparison of the free energy profiles of the proposed pathways gave the important result that pathways III and III’ remain the most facile mechanisms to activate N2O in all cases. We strongly believe that the proposed mechanisms will be effective to better understand the chemistry of heavier vinylidenes and provide further impetus to this field. © 2017, Springer-Verlag GmbH Germany, part of Springer Nature.
dc.description.sponsorshipAcknowledgments Financial support by the Aksaray University coordinator ship of scientific research projects (Grant No. 2017-036) is gratefully acknowledged. The author thanks Prof. Akin Azizoglu for his technical support.
dc.identifier.doi10.1007/s00894-017-3554-y
dc.identifier.issn1610-2940
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://dx.doi.org/10.1007/s00894-017-3554-y
dc.identifier.urihttps://hdl.handle.net/20.500.12451/3137
dc.identifier.volume24en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer Verlag
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectHeavier Vinylidene
dc.subjectNitrous Oxide
dc.subjectReaction Mechanism
dc.subjectSilagermenylidene
dc.titleReactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study
dc.typeArticle

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