Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-11089
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dc.contributor.authorLi, Jilai-
dc.contributor.authorGeng, Caiyun-
dc.contributor.authorWeiske, Thomas-
dc.contributor.authorZhou, Mingfei-
dc.contributor.authorLi, Jun-
dc.contributor.authorSchwarz, Helmut-
dc.date.accessioned2020-12-16T14:33:35Z-
dc.date.available2020-12-16T14:33:35Z-
dc.date.issued2020-07-28-
dc.identifier.issn1433-7851-
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/12214-
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-11089-
dc.description.abstractExtensive high‐level quantum‐chemical calculations reveal that the rod‐shaped molecule BeOBeC, which was recently generated in matrix experiments, exists in two nearly isoenergetic states, the 5Σ quintet (56) and the 3Σ triplet (36). Their IR features are hardly distinguishable at finite temperature. The major difference concerns the mode of spin coupling between the terminal beryllium and carbon atoms. Further, the ground‐state potential‐energy surface of the [2Be,C,O] system at 4 K is presented and differences between the photochemical and thermal behaviors are highlighted. Finally, a previously not considered, so far unknown C2v‐symmetric rhombus‐like four‐membered ring 3[Be(O)(C)Be] (35) is predicted to represent the global minimum on the potential‐energy surface.en
dc.description.sponsorshipTU Berlin, Open-Access-Mittel – 2020en
dc.description.sponsorshipDFG, 390540038, EXC 2008: Unifying Systems in Catalysis "UniSysCat"en
dc.language.isoenen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.subject.othercarbyne radicalsen
dc.subject.otherelectronic configurationen
dc.subject.otherquantum-chemical calculationsen
dc.subject.otherspin statesen
dc.titleRevisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum‐Chemical Assessmenten
dc.typeArticleen
dc.date.updated2020-12-07T10:46:15Z-
tub.accessrights.dnbfreeen
tub.publisher.universityorinstitutionTechnische Universität Berlinen
dc.identifier.eissn1521-3773-
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1002/anie.202007990en
dcterms.bibliographicCitation.journaltitleAngewandte Chemie International Editionen
dcterms.bibliographicCitation.originalpublisherplaceNew York, NYen
dcterms.bibliographicCitation.volume59en
dcterms.bibliographicCitation.pageend17265en
dcterms.bibliographicCitation.pagestart17261en
dcterms.bibliographicCitation.originalpublishernameWileyen
dcterms.bibliographicCitation.issue39en
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