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• W2043939172 endingPage "1759" @default.
• W2043939172 startingPage "1755" @default.
• W2043939172 abstract "Ab initio and hybrid density functional quantum mechanical computation are applied to the structure and energetics of a series of annelated cyclooctatetraenes. Tetrakis-cyclobuteno, perfluorocyclobuteno or bicyclo[2.1.1]hexeno annelations result in planar structures with distinct exo and endo valence tautomers of the double bonded cycle. The contribution of each basic annelation to the exo/endo relative energy is estimated. An additivity scheme for approximating the energy of a mixed system is developed and compared to the quantum mechanical prediction. Bis bicyclic annelation to the a and d positions creates valence tautomeric frustration and strongly perturbs the molecular structure. This phenomenon leads to a general design for a planar cyclooctatetraenes where the delocalized diradicaloid state is the minimum energy form. These compounds are seen as excellent targets for chemical synthesis." @default.
• W2043939172 created "2016-06-24" @default.
• W2043939172 creator A5004408957 @default.
• W2043939172 creator A5045316090 @default.
• W2043939172 date "2001-02-01" @default.
• W2043939172 modified "2023-10-09" @default.
• W2043939172 title "Quantum Mechanical Designs toward Planar Delocalized Cyclooctatetraene: A New Target for Synthesis" @default.
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• W2043939172 doi "https://doi.org/10.1021/ja003383+" @default.
• W2043939172 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11456777" @default.
• W2043939172 hasPublicationYear "2001" @default.
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