Design of tetrathiafulvalene-based phosphazenes combining a good electron-donor capacity and possible inclusion adduct formation (part II)
文献类型：期刊论文
| 作者 | Gahungu, Godefroid; Zhang, Bin; Zhang, Jingping |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2007-03-29 |
| 卷号 | 111期号:12页码:4838-4846 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp067067e |
| 英文摘要 | Physical properties of intercalated porous material can be modulated by intercalation of small molecules, as this was demonstrated through the iodine (I-2) intercalation into tris(o-phenylenedioxy)cyclotriphosphazene (TPP) crystals. This work describes in depth theoretical considerations of TPP derivatives. The core ring [(NP)(3)] substitution by [(CO)(3)], [(CNH)(3)], and [(CS)(3)], as well as the side group modification in size and composition (containing tetrathiafulvalene-like fragments), is well described from the most important aspects as their geometry optimization, their highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) consideration together with ionization potentials (IP), and their charged forms. On the basis of PBE0/6-31G(d,p) calculations, the neutral forms of the [(CO)(3)], [(CNH)(3)], and [(CS)(3)] containing derivatives are predicted in a distorted caplike conformation. In the first two series, planar (or nearly planar) conformations are predicted upon oxidation, while IP and HOMO energy calculation revealed an electron-donor strength better or comparable to that of the known tetrathiafulvalene (TTF)-like superconductors. Within the [(NP)(3)] based derivatives, the results show that the geometry of the central part may be influenced by the structure of the side fragment. Among the most interesting results, a number of derivatives are predicted to show a good electron-donor strength compared to the commonly used TTF-like donors. More interestingly, a larger number of [(NP)(3)] containing derivatives, especially the O/"NH"-substituted series, are found to combine the good electron-donor capacity and the "paddle wheel" molecular shape, making them good candidates for organic superconductors with the ease of modulating their conducting properties by intercalation of suitable acceptors. |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000245084100054 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61281]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, Jingping |
| 作者单位 | 1.NE Normal Univ, Fac Chem, Changchun 130024, Peoples R China 2.Univ Burundi, Dept Chim, Fac Sci, Bujumbura, Burundi 3.CMS, Organ Solid Lab, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gahungu, Godefroid,Zhang, Bin,Zhang, Jingping. Design of tetrathiafulvalene-based phosphazenes combining a good electron-donor capacity and possible inclusion adduct formation (part II)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2007,111(12):4838-4846. |
| APA | Gahungu, Godefroid,Zhang, Bin,&Zhang, Jingping.(2007).Design of tetrathiafulvalene-based phosphazenes combining a good electron-donor capacity and possible inclusion adduct formation (part II).JOURNAL OF PHYSICAL CHEMISTRY C,111(12),4838-4846. |
| MLA | Gahungu, Godefroid,et al."Design of tetrathiafulvalene-based phosphazenes combining a good electron-donor capacity and possible inclusion adduct formation (part II)".JOURNAL OF PHYSICAL CHEMISTRY C 111.12(2007):4838-4846. |
入库方式： OAI收割
来源：化学研究所
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