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• W2091201169 abstract "Density functional and coupled cluster calculations show that facile thermal configuration change in [12]annulene occurs via a twist-coupled bond-shifting mechanism. The transition state for this process is highly aromatic with Möbius topology. At the CCSD(T)/cc-pVDZ//BH&HLYP/6-311+G** level, the isomerization of tri-trans-[12]annulene 1a (CTCTCT) to its di-trans isomer 2 (CCCTCT) via such a mechanism has a barrier of 18.0 kcal/mol, in good agreement with earlier experiments. Two other aromatic Möbius bond-shifting transition states were located that result in configuration change for other [12]annulene conformers. This mechanism contrasts sharply with diradical configuration change for acyclic polyenes and with planar bond-shifting mechanisms generally assumed for annulenes. This constitutes evidence that neutral Möbius aromatic annulenes play a role in the dynamic processes of neutral [4n]annulenes." @default.
• W2091201169 created "2016-06-24" @default.
• W2091201169 creator A5013807038 @default.
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• W2091201169 date "2005-06-18" @default.
• W2091201169 modified "2023-09-26" @default.
• W2091201169 title "Möbius Aromaticity in [12]Annulene: Cis−Trans Isomerization via Twist-Coupled Bond Shifting" @default.
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• W2091201169 doi "https://doi.org/10.1021/ja052447j" @default.
• W2091201169 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15998072" @default.
• W2091201169 hasPublicationYear "2005" @default.
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