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Isomerization barriers in bis(4H-thiopyran) and in bithioxanthenes

AuthorsSánchez-Sanz, G.; Alkorta, Ibon ; Elguero, José
Issue Date2011
PublisherPergamon Press
CitationTetrahedron 67: 7316- 7320 (2011)
AbstractThe inversion and rotation mechanisms for the isomerization of Feringa's bithioxanthenes existing in two conformations, up/up and up/down, have been calculated at the B3LYP/6-31G(d) and B3LYP/6-311++G(d,p) levels. The inversion mechanism that maintains the double bond nature of the central bond is a classical one but the rotation mechanisms that break the double bond to form a biradical needs to explore the singlet and triplet states. To do this we have removed the four fused phenyl rings of bithioxanthene and calculated at the CASSCF and CASPT2 levels bis(4H-thiopyran) proving that B3LYP calculations yield reasonable results for the rotation barriers. © 2011 Elsevier Ltd. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.tet.2011.07.042
Identifiersdoi: 10.1016/j.tet.2011.07.042
issn: 0040-4020
Appears in Collections:(IQM) Artículos
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