Reply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’ by S. Pan and G. Frenking, Chem. Sci., 2022, 13, DOI: 10.1039/D2SC04231B

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dc.authorid0000-0001-5222-2201
dc.authorid0000-0002-0424-4673
dc.authorid0000-0002-9455-4906
dc.authorid0000-0002-1657-1321
dc.authorid0000-0003-1823-7295
dc.authorid0000-0003-2515-7859
dc.contributor.authorGimferrer, Martí
dc.contributor.authorDanés, Sergi
dc.contributor.authorVos, Eva
dc.contributor.authorYıldız, Cem Burak
dc.contributor.authorCorral, Inés
dc.contributor.authorJana, Anukul
dc.contributor.authorSalvador, Pedro
dc.contributor.authorAndrada, Diego M.
dc.date.accessioned2023-01-13T06:29:14Z
dc.date.available2023-01-13T06:29:14Z
dc.date.issued2023
dc.departmentTeknik Bilimler Meslek Yüksekokulu
dc.description.abstractA recent article by Pan and Frenking challenges our assignment of the oxidation state of low valent group 2 compounds. With this reply, we show that our assignment of Be(+2) and Mg(+2) oxidation states in Be(cAACDip)2 and Mg(cAACDip)2 is fully consistent with our data. Some of the arguments exposed by Pan and Frenking were based on visual inspection of our figures, rather than a thorough numerical analysis. We discuss with numerical proof that some of the statements made by the authors concerning our reported data are erroneous. In addition, we provide further evidence that the criterion of the lowest orbital interaction energy in the energy decomposition analysis (EDA) method is unsuitable as a general tool to assess the valence state of the fragments. Other indicators based on natural orbitals for chemical valence (NOCV) deliver a more reliable bonding picture. We also emphasize the importance of using stable wavefunctions for any kind of analysis, including EDA.
dc.identifier.doi10.1039/d2sc05769g
dc.identifier.endpage-en_US
dc.identifier.issn2041-6520
dc.identifier.issue-en_US
dc.identifier.pmid36687341
dc.identifier.scopusqualityQ1
dc.identifier.startpage-en_US
dc.identifier.urihttps:/dx.doi.org/10.1039/d2sc05769g
dc.identifier.urihttps://hdl.handle.net/20.500.12451/9906
dc.identifier.volume-en_US
dc.identifier.wosWOS:000899757800001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofChemical Science
dc.relation.publicationcategoryDiğer
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectBeryllium Compounds
dc.subjectIndicators (chemical)
dc.subjectMagnesium Compounds
dc.subjectOxidation
dc.titleReply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’ by S. Pan and G. Frenking, Chem. Sci., 2022, 13, DOI: 10.1039/D2SC04231B
dc.typeReview Article

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