4.8 Article

Persistence of paratropic ring currents in nonplanar, tub-shaped geometries of 1,3,5,7-cyclooctatetraene

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ORGANIC LETTERS
卷 8, 期 7, 页码 1255-1258

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AMER CHEMICAL SOC
DOI: 10.1021/ol052822c

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Surprisingly, the anti-aromatic paratropic ring current of the planar D-4/h transition state of 1,3,5,7-cyclooctatetraene (COT) survives almost all the way to the equilibrium tub-shaped D-2d COT structure (plane-to-plane distance, d = 0.76 angstrom); the current vanishes at ca. 80% of the geometric change and ca. 90% of the energy change from planar to tub geometry.

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