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Influence of the substituted side group on the molecular structure and electronic properties of TPP and related implications on organic zeolites use
Gahungu, Godefroid; Zhang, Bin; Zhang, Jingping
2007-05-17
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume111Issue:19Pages:5031-5033
AbstractTris(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 I-2. 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.
DOI10.1021/jp070101k
Indexed BySCI
Language英语
WOS IDWOS:000246341300001
PublisherAMER CHEMICAL SOC
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/62844
Collection中国科学院化学研究所
Corresponding AuthorZhang, Jingping
Affiliation1.NE Normal Univ, Fac Chem, Changchun 130024, Peoples R China
2.Univ Burundi, Fac Sci, Dept Chim, Bujumbura, Burundi
3.Inst Chem, CMS, Organ Solid Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Gahungu, Godefroid,Zhang, Bin,Zhang, Jingping. Influence of the substituted side group on the molecular structure and electronic properties of TPP and related implications on organic zeolites use[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2007,111(19):5031-5033.
APA Gahungu, Godefroid,Zhang, Bin,&Zhang, Jingping.(2007).Influence of the substituted side group on the molecular structure and electronic properties of TPP and related implications on organic zeolites use.JOURNAL OF PHYSICAL CHEMISTRY B,111(19),5031-5033.
MLA Gahungu, Godefroid,et al."Influence of the substituted side group on the molecular structure and electronic properties of TPP and related implications on organic zeolites use".JOURNAL OF PHYSICAL CHEMISTRY B 111.19(2007):5031-5033.
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