Fig. 3: Illustration of RTP mechanism for the adaptive host–guest materials.

a Difference of dihedral angles of PTZ (Δθ_PTZ) in PTZ crystal and host–guest systems, as well as dihedral angles (Δθ_HG) between the PTZ and host molecules. b, c The reduced density gradient (RDG) isosurface, and the energy decomposition analysis (EDA) for the intermolecular interaction (E_int) between the PTZ and host molecules. Notably, the E_int can be divided into electrostatic (E_ele), repulsive (E_rep), and dispersion (E_disp) forces, respectively. d Vicinal π-type n_X → π*_C–C (X = S/N), hyperconjugation interactions (and associated E⁽²⁾ stabilization energy) in the PTZ/PXT and PTZ crystal. e Energy diagrams and spin–orbit coupling matrix elements (ξ) for the PTZ/TA, PTZ/PXT, and PTZ/XT.