Persistence of Paratropic Ring Currents in Nonplanar, Tub-Shaped Geometries of 1,3,5,7-Cyclooctatetraene

R.W.A. Havenith, P.W. Fowler, L.W. Jenneskens

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Surprisingly, the anti-aromatic paratropic ring current of the planar D4h transition state of 1,3,5,7-cyclooctatetraene (COT) survives almost all the way to the equilibrium tub-shaped D2d COT structure (plane-to-plane distance, d = 0.76 A); the current vanishes at ca. 80% of the geometric change and ca. 90% of the energy change from planar to tub geometry.
Original languageUndefined/Unknown
Pages (from-to)1255-1258
Number of pages4
JournalOrganic Letters
Volume8
Issue number7
Publication statusPublished - 2006

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