The Design of Tris(o-phenylenedioxy)cyclo-trisphosphazene (TPP) Derivatives and Analogs toward Multifunctional Zeolite Use

Abstract

Abstract. Taking tris(o-phenylenedioxy)cyclotrisphosphazene (TPP) as template, series of derivatives and analogs were designed with the aim to investigate the structural features of organic zeolite (OZ) and their potential applications. On the basis of DFT-PBE0/6-31G** quantum calculation, the results show a tight dependence of the electron donor (E-D) of the entire molecule on that of the side group and bridge. It was found that extending the side fragment with a phenyl ring and substituting CH/N, or tetrathiafulvalene (TTF)-like group, or the side phenyl fragments substitution by TTF and its derivatives, preserve the "paddle wheel" molecular shape, a key factor in the tunnel formation on which is based the organic OZ use of TPP. In comparison with the commonly used organic superconductors, most of the designed molecules with TTF fragments were predicted to show comparable or better E-D strength.