Computational investigations on the electronic and structural properties of germacyclopropylidenoids

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dc.contributor.authorYıldız, Cem Burak
dc.contributor.authorAkın, Azizoğlu
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:22:49Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:22:49Z
dc.date.issued2013
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractDFT (B3LYP) and ab initio (MP2) levels of theories using standard 6-31+G(d,p) basis set have been carried out to investigate the isomeric structures, energies and properties of LiBr-germacyclopropylidenoids. The theoretical calculations indicate that 1, 3, and 5 have two stationary structures: germanoidal (G) and inverted (I). On the other hand, 2 and 4 have only one stationary structure, germanoidal (G). We also obtained no tetrahedral structure as a minimum for the title germacyclopropylidenoids. The inverted (I) forms for 3 and 5 are energetically more stable than the germanoidal (G) ones, whereas stability of the germanoidal (G) form for 1 higher than the inverted (I) one. Moreover, the Wiberg bond orders (WBO), frontier molecular orbitals (FMO), and the molecular electrostatic potential maps (MEP) have been achieved at the B3LYP/6-31+G(d,p) level of theory. © 2013 Elsevier B.V.
dc.description.sponsorshipWe are grateful for the generous financial support of the Scientific and Technological Research Council of Turkey (Grant No: TUBITAK TBAG-212T049 ). Appendix A
dc.identifier.doi10.1016/j.comptc.2013.09.009
dc.identifier.endpage28en_US
dc.identifier.issn2210-271X
dc.identifier.scopusqualityQ2
dc.identifier.startpage24en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.comptc.2013.09.009
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2650
dc.identifier.volume1023en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectAb Initio
dc.subjectDFT
dc.subjectGermacyclopropylidene
dc.subjectMP2
dc.titleComputational investigations on the electronic and structural properties of germacyclopropylidenoids
dc.typeArticle

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