Persistence of paratropic ring currents in nonplanar, tub-shaped geometries of 1,3,5,7-cyclooctatetraene.
[reaction: see text] 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(2)(d) 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.
Havenith
Remco W A
RW
Debye Institute, Theoretical Chemistry Group, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Fowler
Patrick W
PW
Jenneskens
Leonardus W
LW