How Small Can a Catenane Be?
文献类型：期刊论文
| 作者 | Feng, Xuejun1; Gu, Jiande2 ; Chen, Qun1; Lii, Jenn-Huei3; Allinger, Norman L.4; Xie, Yaoming4; Schaefer, Henry F., III4
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| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
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| 出版日期 | 2014-04 |
| 卷号 | 10期号:4页码:1511-1517 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/ct400926p |
| 文献子类 | Article |
| 英文摘要 | Catenanes are playing an increasingly important role in supramolecular chemistry. In attempting to identify the minimum number of carbon atoms in a viable catenane, the B3LYP, BP86, M06-2X, MM3, and MM4 methods were applied to study representative [2]catenane models, which consist of two mechanically interlocked saturated n-cycloalkanes ([CnH2n](2)). The structures, energy variations, and electron density differences vary nearly monotonically from n = 18 to 11. For example, the B3LYP/DZP++ dissociation energies [CnH2n](2) -> 2C(n)H(2n) are 101, 121, 159, 191, 222, 252, 290, and 323 kcal/mol from n = 18 to 11, respectively. However, there is much variation among the energetic predictions with the B3LYP, BP86, M06-2X, MM3, and MM4 methods. The distances of the longest C-C single bond in each catenane are 1.593 (n = 18), 1.604 (n = 17), 1.631 (n = 16), 1.640 (n = 15), 1.667 (n = 14), 1.669 (n = 13), 1.680 (n = 12), and 1.689 A (n = 11). These results display something of a shoulder in the vicinity of n = 14. This may suggest that [C15H30](2) is the smallest catenane that will resist fragmentation under specified laboratory conditions. |
| WOS关键词 | CORRELATION-ENERGY ; DENSITY FUNCTIONALS ; TEMPLATED SYNTHESIS ; FORCE-FIELD ; THERMOCHEMISTRY ; APPROXIMATION ; HYDROCARBONS ; CHEMISTRY ; EXCHANGE ; SHUTTLES |
| 资助项目 | Priority Academic Program Development of Jiangsu Higher Education Institutions, China[00000000] ; U.S. National Science Foundation[CHE-1054286] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000334571900015 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277129]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Feng, Xuejun |
| 作者单位 | 1.Changzhou Univ, Sch Petrochem Engn, Changzhou 213164, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China; 3.Natl Changhua Univ Educ, Dept Chem, Changhua 50058, Taiwan; 4.Univ Georgia, Ctr Computat Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Feng, Xuejun,Gu, Jiande,Chen, Qun,et al. How Small Can a Catenane Be?[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2014,10(4):1511-1517. |
| APA | Feng, Xuejun.,Gu, Jiande.,Chen, Qun.,Lii, Jenn-Huei.,Allinger, Norman L..,...&Schaefer, Henry F., III.(2014).How Small Can a Catenane Be?.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,10(4),1511-1517. |
| MLA | Feng, Xuejun,et al."How Small Can a Catenane Be?".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10.4(2014):1511-1517. |
入库方式： OAI收割
来源：上海药物研究所
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