title: Influence of the substituted side group on the molecular structure and electronic properties of TPP and related implications on organic zeolites use.
abstract: Tris(o-phenylenedioxy)cyclotriphosphazene (TPP) became a compound of choice to investigate the structural features of organic zeolite and their potential applications. Different TPP-like materials are studied in this Letter from the electron-donor (E-D) capacity viewpoint, since this was reported as a stabilizing parameter of the TPP-Lewis acid inclusion compound up to high temperatures. On the basis of DFT-PBE0/6-31G(d,p) calculations, the results reported herein show a tight dependence of the E-D of the entire molecule on that of the side group. It was shown that both the O/NH substitution and the extension of the phenylenedioxyl group with an aromatic ring significantly enhance the E-D. As a result, the corresponding clathrates, including some reported ones, may also be exploited for the same issue, with an even wider range of operating temperatures when trapping compounds of Lewis acidity character comparable to that of I2. Furthermore, it was concluded that these two strategies may significantly enhance the E-D capacity without altering the tolerance of TPP-like host materials to the guest molecules.
authors: Godefroid
authors: G
authors: Gahungu
authors: Bin
authors: B
authors: Zhang
authors: Jingping
authors: J
authors: Zhang