ICCAS OpenIR
Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods
Gahungu, G; Zhang, B; Zhang, JP
2004-04-21
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume388Issue:4-6Pages:422-426
AbstractUsing HF and DFT-B3LYP methods, basis set dependence on the optimal geometry of tris(o-phenylenedioxy)cyclotriphosphazene has been investigated. It was found that polarized functions are necessary for an appropriate description of geometry characteristics and electronic structure of this compound. B3LYP/6-31G(d) optimized geometry was found to agree well with crystal data. The study of the electronic structure of the neutral molecule has shown that the frontier orbitals are strongly localized on the three spirocyclic side groups, while injection effect of charge on the structure of the molecule has small structural changes on it, implying a certain stability of the molecular structure. (C) 2004 Elsevier B.V. All rights reserved.
DOI10.1016/j.cplett.2004.03.057
Indexed BySCI
Language英语
WOS IDWOS:000220935600036
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81524
Collection中国科学院化学研究所
Corresponding AuthorZhang, JP
Affiliation1.NE Normal Univ, Dept Chem, Fac Chem, Changchun 130024, Peoples R China
2.CMS, Inst Chem, Organ Solid Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Gahungu, G,Zhang, B,Zhang, JP. Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods[J]. CHEMICAL PHYSICS LETTERS,2004,388(4-6):422-426.
APA Gahungu, G,Zhang, B,&Zhang, JP.(2004).Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods.CHEMICAL PHYSICS LETTERS,388(4-6),422-426.
MLA Gahungu, G,et al."Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods".CHEMICAL PHYSICS LETTERS 388.4-6(2004):422-426.
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