Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods
文献类型：期刊论文
| 作者 | Gahungu, G; Zhang, B; Zhang, JP |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2004-04-21 |
| 卷号 | 388期号:4-6页码:422-426 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2004.03.057 |
| 英文摘要 | Using 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000220935600036 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/81523]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, JP |
| 作者单位 | 1.NE Normal Univ, Dept Chem, Fac Chem, Changchun 130024, Peoples R China 2.CMS, Inst Chem, Organ Solid Lab, Beijing 100080, Peoples R China |
| 推荐引用方式 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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来源：化学研究所
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