Advertisement
Published in:
2009 | OriginalPaper | Chapter
The Design of Tris(o-phenylenedioxy)cyclo-trisphosphazene (TPP) Derivatives and Analogs toward Multifunctional Zeolite Use
Authors : Godefroid Gahungu, Wenliang Li, Jingping Zhang
Published in: Computational Science – ICCS 2009
Publisher: Springer Berlin Heidelberg
Activate our intelligent search to find suitable subject content or patents.
Select sections of text to find matching patents with Artificial Intelligence. powered by
Select sections of text to find additional relevant content using AI-assisted search. powered by
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.