Design of tetrathiafulvalene-based TPP analogues combining a good electron-donor capacity and a possible organic zeolite formation: A computational investigation

Tetrathiafulvalene (TTF) and its derivatives are introduced into tris(o-phenylenedioxy)cyclotriphosphazene (TPP) by substituting side phenyl fragments to design multifunctional materials combining a good electron-donor capacity and a possible inclusion adduct formation. On the basis of accurate calculations (at the PBE0/6-31+G(d,p)//PBE0/6-31G(d,p) level) all the designed compounds were predicted to show the “paddle wheel” shape, which is one of the key factors responsible for inclusion adducts formation. Furthermore, the electron-donor (E-D) capacity of most of designed molecules was shown to be comparable or better than that of commonly used organic superconductors. The feature that their physical properties may be modulated by intercalation of suitable acceptors makes the compounds potential candidates for organic superconductors. Additionally, the new series of compounds with shorter side fragments may form smaller channel diameter, which may provide greater stability for organic zeolites.