Quantum interference effects in conjugated molecules, specifically benzene, are well-understood and have been studied extensively. Recently, it has been discovered that even saturated molecules can exhibit destructive quantum interference effects, but the manifestation of orbital contributions in these molecules is still unclear. This study demonstrates that the quantum interference effects in conjugated molecules are distinct from those observed in saturated molecules, as shown by the quantum interference map. The destructive interference in saturated systems arises when contributions from a larger number of non-paired orbitals cancel each other, leading to more subtle and varied manifestations of destructive interference.
Quantum interference effects in conjugated molecules have been well-explored, with benzene frequently invoked as a pedagogical example. These interference effects have been understood through a quantum interference map in which the electronic transmission is separated into interfering and non-interfering terms, with a focus on the p-orbitals for conjugated molecules. Recently, saturated molecules have also been reported to exhibit destructive quantum interference effects; however, the very different s-orbital character in these molecules means that it is not clear how orbital contributions manifest. Herein, we demonstrate that the quantum interference effects in conjugated molecules are quite different from those observed in saturated molecules, as demonstrated by the quantum interference map. While destructive interference at the Fermi energy in the p-system of benzene arises from interference terms between paired occupied and virtual orbitals, this is not the case at the Fermi energy in saturated systems. Instead, destructive interference is evident when contributions from a larger number of non-paired orbitals cancel, leading to more subtle and varied manifestations of destructive interference in saturated systems.
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