The structural stability of polyhydroxylated C-60(OH)(24): Density functional theory characterizations
文献类型：期刊论文
| 作者 | He, Hongqing ; Zheng, Limin; Jin, Peng; Yang, Minghui
|
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2011-11-01 |
| 卷号 | 974期号:1-3页码:16-20 |
| 关键词 | DFT Fullerenol NICS Intramolecular hydrogen bond IR NMR |
| 英文摘要 | Density functional theory calculations were performed to investigate the geometric and electronic properties of ten isomers of water-soluble polyhydroxylated fullerenes C-60(OH)(24). In these isomers, 24 OH groups are located as follows, (1) homogeneously on the C-60 surface, (2) on the equator of the C-60 cage, (3) on the equator and two poles of the C-60 cage, (4) forming various hydroxyl islands with different sizes. The results show that an energetically favorable conformation can be obtained by locating OH groups on the equator of the C-60 surface. The stabilities of these isomers were analyzed in terms of structure, relative energy, aromaticity and intramolecular hydrogen bond. Infrared vibrational spectra and C-13 nuclear magnetic resonance spectra were further computed and compared with the available experimental data. (C) 2011 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | FULLERENOL C-60(OH)(24) ; C-60 ; NANOTECHNOLOGY ; DERIVATIVES ; ENERGY ; CELLS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000296114400003 |
| 版本 | 出版稿 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/8211]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Hongqing,Zheng, Limin,Jin, Peng,et al. The structural stability of polyhydroxylated C-60(OH)(24): Density functional theory characterizations[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,974(1-3):16-20. |
| APA | He, Hongqing,Zheng, Limin,Jin, Peng,&Yang, Minghui.(2011).The structural stability of polyhydroxylated C-60(OH)(24): Density functional theory characterizations.COMPUTATIONAL AND THEORETICAL CHEMISTRY,974(1-3),16-20. |
| MLA | He, Hongqing,et al."The structural stability of polyhydroxylated C-60(OH)(24): Density functional theory characterizations".COMPUTATIONAL AND THEORETICAL CHEMISTRY 974.1-3(2011):16-20. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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