Fig. 4: Theoretical simulation based on energy decomposition and orbital analyses.

a Demonstration of two types of non-covalent interaction in foldamers on the upper panel. b Electrostatic potential distributions of f-Fu under electric field in the intensity of 0 and 0.01 au on the bottom panel. The black arrow refers to the direction of simulated electric field. Energy profile of electrostatic interaction for f-Fu and f-Th based on gas phase optimized structure under 0 and 0.002 au eletric field and the relaxed structure under 0.002 au eletric field on the bottom panel. c Molecular orbitals of f-Fu based on density functional theory under different intensities of oriented electric field. d Comparison of optimized junctions’ structures for f-Fu at 0 and 0.2 V on the unpper panel with labeled atoms’ distances and torsion angles. The black arrow refers to the direction of simulated electric field.Transmission functions of f-Fu and f-Th at 0 and 0.2 V on the bottom panel. e molecular projection self-consistent Hamiltonians and level-crossing of occupied levels for f-Fu under different electric fields. The +1 figures correspond to the positive signs of expansion coefficients and the −1 figures correspond to the negative signs. f The HOMO and LUMO coupling values of stacking arms with different displacement for f-Fu-dimer and f-Th-dimer. The blue zones indicate DQI while the yellow zones indicate CQI based on the products’ signs of HOMO and LUMO couplings. The zero-point is set as the stacking arms deconstructed from optimized junction configurations of foldamers.