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Article: A Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State

TitleA Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State
Authors
Keywordsaromaticity
biradicals
electronic structure
saddle conformation
polycyclic hydrocarbons
Issue Date2017
Citation
Angewandte Chemie - International Edition, 2017, v. 56, n. 12, p. 3280-3284 How to Cite?
Abstract© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Diindeno-fused bischrysene, a new diindeno-based polycyclic hydrocarbon (PH), was synthesized and characterized. It was elucidated in detailed experimental and theoretical studies that this cyclopenta-fused PH possesses an open-shell singlet biradical structure in the ground state and exhibits high stability under ambient conditions (t1/2=39 days). The crystal structure unambiguously shows a novel saddle-shaped π-conjugated carbon skeleton due to the steric hindrance of the central cove-edged bischrysene unit. UV/Vis spectral measurements revealed that the title molecule has a very narrow optical energy gap of 0.92 eV, which is consistent with the electrochemical analysis and further supported by density functional theory (DFT) calculations.
Persistent Identifierhttp://hdl.handle.net/10722/277062
ISSN
2023 Impact Factor: 16.1
2023 SCImago Journal Rankings: 5.300
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorMa, Ji-
dc.contributor.authorLiu, Junzhi-
dc.contributor.authorBaumgarten, Martin-
dc.contributor.authorFu, Yubin-
dc.contributor.authorTan, Yuan Zhi-
dc.contributor.authorSchellhammer, Karl Sebastian-
dc.contributor.authorOrtmann, Frank-
dc.contributor.authorCuniberti, Gianaurelio-
dc.contributor.authorKomber, Hartmut-
dc.contributor.authorBerger, Reinhard-
dc.contributor.authorMüllen, Klaus-
dc.contributor.authorFeng, Xinliang-
dc.date.accessioned2019-09-18T08:35:29Z-
dc.date.available2019-09-18T08:35:29Z-
dc.date.issued2017-
dc.identifier.citationAngewandte Chemie - International Edition, 2017, v. 56, n. 12, p. 3280-3284-
dc.identifier.issn1433-7851-
dc.identifier.urihttp://hdl.handle.net/10722/277062-
dc.description.abstract© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Diindeno-fused bischrysene, a new diindeno-based polycyclic hydrocarbon (PH), was synthesized and characterized. It was elucidated in detailed experimental and theoretical studies that this cyclopenta-fused PH possesses an open-shell singlet biradical structure in the ground state and exhibits high stability under ambient conditions (t1/2=39 days). The crystal structure unambiguously shows a novel saddle-shaped π-conjugated carbon skeleton due to the steric hindrance of the central cove-edged bischrysene unit. UV/Vis spectral measurements revealed that the title molecule has a very narrow optical energy gap of 0.92 eV, which is consistent with the electrochemical analysis and further supported by density functional theory (DFT) calculations.-
dc.languageeng-
dc.relation.ispartofAngewandte Chemie - International Edition-
dc.subjectaromaticity-
dc.subjectbiradicals-
dc.subjectelectronic structure-
dc.subjectsaddle conformation-
dc.subjectpolycyclic hydrocarbons-
dc.titleA Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1002/anie.201611689-
dc.identifier.pmid28198127-
dc.identifier.scopuseid_2-s2.0-85013669821-
dc.identifier.volume56-
dc.identifier.issue12-
dc.identifier.spage3280-
dc.identifier.epage3284-
dc.identifier.eissn1521-3773-
dc.identifier.isiWOS:000397329300027-
dc.identifier.issnl1433-7851-

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