Theoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids

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dc.contributor.authorYıldız, Cem Burak
dc.contributor.authorAzizoğlu, Akın
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:22:03Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:22:03Z
dc.date.issued2015
dc.departmentTeknik Bilimler Meslek Yüksekokulu
dc.description.abstractThe theoretical calculations at the MP2 and WB97XD levels have been carried out to investigate the isomeric structures, energies and properties of heavycyclopropylidenoids (C2H4MLiBr, M = Sn or Pb). The theoretical calculations indicate that the inverted (I) forms of Sn and Pb analogues are energetically more stable than others. No tetrahedral structure for the title plumbacyclopropylidenoid has been located as a minimum on the potential energy surface. Moreover, frontier molecular orbitals (FMO) and molecular electrostatic potential maps (MEP) have been achieved at the MP2 level.
dc.identifier.doi10.1134/S0036024415130087
dc.identifier.endpage2415en_US
dc.identifier.issn0036-0244
dc.identifier.issue13en_US
dc.identifier.scopusqualityQ4
dc.identifier.startpage2411en_US
dc.identifier.urihttps://dx.doi.org/10.1134/S0036024415130087
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2447
dc.identifier.volume89en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka-Interperiodica Publishing
dc.relation.ispartofRussian Journal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectCarbenoid
dc.subjectPlumbacyclopropylidene
dc.subjectStannacyclopropylidene
dc.subjectThree-membered Ring
dc.titleTheoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids
dc.typeArticle

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