Intermolecular orbital interaction sulfur … sulfur in the crystals of the ET salts

Abstract

In order to reproduce the mode of the ET boundary molecular orbitals ( MO ) ab initio MO calculations of the model compounds has been made. Based on the calculation results, a conclusion has been made about the rightfulness to consider ET as σ-donor and σ-acceptor, able of participating in the intermolecular orbital interactions nσ-d and π-d types. “Switching on” of the nσ-d, nσ-π and π-π interaction makes it possible to explain qualitatively the electroconductivity anisotropy in the cation layers with different types molecular arrangement.