Fig. 5: Spatial plots (isovalue = 0.03) of selected molecular orbitals of complex 1 at the optimized ground-state geometry.

a Selected molecular orbitals of 1-oo that contains both the open forms of benzo[b]phosphole and thieno[3,2-b]phosphole moieties. b Selected molecular orbitals 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 Selected molecular orbitals of 1-cc that contains both the closed forms of benzo[b]phosphole and thieno[3,2-b]phosphole moieties. d Selected molecular orbitals of 1-co that contains the closed form of benzo[b]phosphole moiety and the open form of thieno[3,2-b]phosphole moiety.