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- W2123265095 endingPage "3417" @default.
- W2123265095 startingPage "3410" @default.
- W2123265095 abstract "The structures, energies, natural charges, and magnetic properties of 3-, 5-, 7-, and 9-membered cyclic polyenes 1–4, respectively, with exocyclic methylene, keto, ketenyl, and diazo substituents (a–d, respectively) were computed at the B3LYP/6-311G+**//B3LYP/6-311+G** level to elucidate their aromatic and antiaromatic properties. The corresponding conjugated cyclic cations 1e and 3e were also studied. The criteria used are isomerization energies (ISE), magnetic susceptibility exaltations (Λ), aromatic stabilization energies (ASE), nucleus independent chemical shifts (NICS), and bond length alternation (ΔR). Planar C2v structures were found to be the lowest energy minima with the exceptions of diazocyclopropene (1d), cycloheptafulvenone (3c), diazocycloheptatriene (3d), and all of the cyclononatetraene derivatives (4). The fulvenes (1a–4a) have modest aromatic or antiaromatic character, and are used as standards for comparison. By these criteria the ketenylidene and diazo cyclopropenes and cycloheptatrienes 1,3-c,d and oxo cyclopentadiene and cyclononatetraene 2,4b are antiaromatic, while the 5- and 9-ring ketenyl and diazo compounds and 3- and 7-ring ketones are aromatic. The degree of aromatic/antiaromatic character decreases with ring size. The consistent agreement with Hückel rule predictions for all the criteria shows their utility for the evaluation of the elusive properties of aromaticity and antiaromaticity." @default.
- W2123265095 created "2016-06-24" @default.
- W2123265095 creator A5011835456 @default.
- W2123265095 creator A5032716028 @default.
- W2123265095 creator A5037323790 @default.
- W2123265095 date "2003-01-01" @default.
- W2123265095 modified "2023-09-23" @default.
- W2123265095 title "Aromaticity and antiaromaticity in fulvenes, ketocyclopolyenes, fulvenones, and diazocyclopolyenes" @default.
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