Fig. 6: Spatial plots of the virtual orbitals (with a smaller isovalue of 0.01) allowing photocyclization reaction in complex 1.

a The LUMO+1 of 1-oo that contains both the open forms of benzo[b]phosphole and thieno[3,2-b]phosphole moieties. b The LUMO+1 of 1-oc that contains the open form of benzo[b]phosphole moiety and the closed form of thieno[3,2-b]phosphole moiety. c The LUMO+1 of 1-co that contains the closed form of benzo[b]phosphole moiety and the open form of thieno[3,2-b]phosphole moiety.