Analysis of Electron Transfer in Substituted Biphenylmethane

We present an analysis of electron transfer in a molecular structure containing two phenyl rings connected by a methylene barrier, with the addition of a donor group (NH2) on one ring and of an acceptor group (NO2) on the other. Such molecules are among those currently being considered for the implementation of molecular circuits for information processing. We have performed both a study of the response of electron polarization to the application of an external electrostatic perturbation, and an analysis of the time-dependent behavior of electron transfer across the barrier. A detailed evaluation of the electron affinity and of the ionization energy of the molecular structure under investigation has also been performed, obtaining results that show the inadequacy of representations in terms of simple HOMO and LUMO orbitals.