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The silacyclobutene ring: An indicator of triplet state Baird-aromaticity
Uppsala University, Sweden.ORCID-id: 0000-0003-2128-6733
2017 (engelsk)Inngår i: Inorganics, ISSN 2304-6740, Vol. 5, nr 4, artikkel-id 91Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Baird's rule tells that the electron counts for aromaticity and antiaromaticity in the first ππ* triplet and singlet excited states (T1 and S1) are opposite to those in the ground state (S0). Our hypothesis is that a silacyclobutene (SCB) ring fused with a [4n]annulene will remain closed in the T1 state so as to retain T1 aromaticity of the annulene while it will ring-open when fused to a [4n + 2]annulene in order to alleviate T1 antiaromaticity. This feature should allow the SCB ring to function as an indicator for triplet state aromaticity. Quantum chemical calculations of energy and (anti)aromaticity changes along the reaction paths in the T1 state support our hypothesis. The SCB ring should indicate T1 aromaticity of [4n]annulenes by being photoinert except when fused to cyclobutadiene, where it ring-opens due to ring-strain relief. © 2017 by the authors.

sted, utgiver, år, opplag, sider
MDPI Multidisciplinary Digital Publishing Institute , 2017. Vol. 5, nr 4, artikkel-id 91
Emneord [en]
Baird's rule, Computational chemistry, Excited state aromaticity, Photostability
HSV kategori
Identifikatorer
URN: urn:nbn:se:ri:diva-57306DOI: 10.3390/inorganics5040091Scopus ID: 2-s2.0-85045381775OAI: oai:DiVA.org:ri-57306DiVA, id: diva2:1616691
Merknad

 Funding details: Vetenskapsrådet, VR; Funding details: Uppsala Multidisciplinary Center for Advanced Computational Science, UPPMAX; Funding text 1: We thank the EXPERTS III (Erasmus Mundus Action II program) and the Swedish Research Council (VR) for financial support. We also thank the SNIC and UPPMAX for generous allotment of computer time

Tilgjengelig fra: 2021-12-03 Laget: 2021-12-03 Sist oppdatert: 2021-12-03bibliografisk kontrollert

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