Quantum interference in monocyclic molecules: A novel and straightforward phase wave model

Abstract

We have proposed by far the simplest model, so-called phase wave model (PWM), to predict quantum interference states in monocyclic molecules. Meanwhile, transmission coefficient calculations were also performed using Green's function method incorporated with Hückel (Tight Binding) approximation. An impressive agreement has been obtained between the results of the phase wave model and the ones from transmission coefficient calculations for the chosen model systems, namely benzene, cycloheptatriene, cyclooctatetraene, and [10]annulene. PWM represents the phase of wave functions of the incoming electrons by a wave and associates a single wavelength of the phase with five atoms/sites. Hence, the electrical conductance would range from the highest to lowest when the phase shift between the interacting phase waves ranges from 0 to π/2. We believe that the present approach would develop a very swift intuition of quantum interference states in monocyclic molecules.

Precise control of single-phenanthrene junction’s conductance

“…The benzene shows high (CQI), low (DQI), and high (CQI) electrical conductance states associate with para, meta, and ortho connections, respectively [5][6][7][8][9]. Hence, understanding and harnessing these QIs to achieve the aforementioned potentials require developing advanced experimental techniques [4,10] and theoretical methods [11][12][13][14].…”