(3(sub 6))(1,2,3,4,5,6)cyclophane - a molecular pinwheel and its correlated inversion: NMR and energetic considerations

The molecular structure and the magnetic properties of (3(sub 6))(1,2,3,4,5,6)cyclophane, its degenerate inversion and its reaction to yield propella(3(sub 6))prismane were examined using quantum chemical methods. Geometry optimizations of C66, (3(sub 6))(1,2,3,4,5,6)cyclophane and propella(3(sub 6))prismane were conducted using classical mechanical force fields.