Figure 6.
Maps of magnetically induced π-electron current densities calculated at 1 bohr above the molecular plane of 1: (A) S0 state, (B) 3n,π* state, (C, D) πα- and πβ-electron contributions to the 3n,π* state. Clockwise (anticlockwise) circulation corresponds to diatropic (paratropic) currents. (E) Qualitative energy level diagram for the frontier molecular orbitals in the S0 and 3n,π* states of monoheteroaromatics. Blue arrows indicate the translationally allowed transitions (inducing diatropic currents), and the red arrow indicates the rotationally allowed transition (inducing paratropic currents). Only the most relevant transitions, based on the values of the linear and angular momentum matrix elements, were selected.