Extended Data Fig. 9: Destructive QI between the HOMO and lower energy MOs of opposite phase suppresses transmission at EF.
From: Highly nonlinear transport across single-molecule junctions via destructive quantum interference
Transmission functions for junctions of 1–3 (a–c) overlaid with a single-level model derived from the coupling and position of the HOMO. The single-level model shows that although the LUMO is decoupled, transport is not simply dominated by the HOMO. The ratio of HOMO-dominated transmission to DFT-based transmission at EF is 13, 84 and 350 for 1, 2 and 3, respectively (ratios displayed in inset to Fig. 4c). The disparity between the DFT-based transmission and the single-level model increases with length due to an increase in destructive QI between the HOMO and non-frontier orbitals.
