Computationally designed families of flat, tubular, and cage molecules assembled with "starbenzene" building blocks through hydrogen-bridge bonds
文献类型：期刊论文
| 作者 | Wu, Yan-Bo1,2; Jiang, Jin-Liang1; Zhang, Ren-Wu3; Wang, Zhi-Xiang1 |
| 刊名 | Chemistry-a european journal
 |
| 出版日期 | 2010 |
| 卷号 | 16期号:4页码:1271-1280 |
| 关键词 | Aromaticity Cage nanomolecules Density functional calculations Flat nanomolecules Planar tetracoordinated carbon |
| ISSN号 | 0947-6539 |
| DOI | 10.1002/chem.200901983 |
| 通讯作者 | Wang, zhi-xiang(zxwang@gucas.ac.cn) |
| 英文摘要 | Using density functional calculations, we demonstrate that the planarity of the nonclassical planar tetracoordinate carbon (ptc) arrangement can be utilized to construct new families of flat, tubular, and cage molecules which are geometrically akin to graphenes, carbon nanotubes, and fullerenes but have fundamentally different chemical bonds. these molecules are assembled with a single type of hexagonal blocks called starbenzene (d-6h, c6be6h6) through hydrogen-bridge bonds that have an average bonding energy of 25.4-33.1 kcal mol(-1). starbenzene is an aromatic molecule with six pi electrons, but its carbon atoms prefer ptc arrangements rather than the planar trigonal sp(2) arrangements like those in benzene. various stability assessments indicate their excellent stabilities for experimental realization. for example, one starbenzene unit in an infinite two-dimensional molecular sheet lies on average 154.1 kcal mol(-1) below three isolated linear c2be2h2 (global minimum) monomers. this value is close to the energy lowering of 157.4 kcal mol(-1) of benzene relative to three acetylene molecules. the ptc bonding in starbenzene can be extended to give new series of starlike monocyclic aromatic molecules (d,i, c4be4h42-, d-5h, c5be5h5-, d-6h c6be6h6, d-7h c7bc7h7+, d-8h, c8be8h82-, and d-9h c9be9h9-), known as starenes. the starene isomers with classical trigonal carbon sp(2) bonding are all less stable than the corresponding starlike starenes. similarly, lithiated c5be5h5 can be assembled into a c-60-like molecule. the chemical bonding involved in the title molecules includes aromaticity, ptc arrangements, hydrogen-bridge bonds, ionic bonds, and covalent bonds, which, along with their unique geometric features, may result in new applications. |
| WOS关键词 | PLANAR-TETRACOORDINATE CARBON ; INDEPENDENT CHEMICAL-SHIFTS ; TRANSITION-METAL-COMPLEXES ; AB-INITIO ; HEXACOORDINATE CARBON ; PHOTOELECTRON-SPECTROSCOPY ; ELECTRONIC-STRUCTURE ; GENERAL STRATEGY ; AROMATICITY ; BORON |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000274910500023 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2407905 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wang, Zhi-Xiang |
| 作者单位 | 1.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.Shanxi Univ, Educ Minist, Inst Mol Sci, Key Lab Chem Biol & Mol Engn, Taiyuan 030006, Shanxi, Peoples R China 3.So Utah Univ, Dept Phys Sci, Cedar, UT 84720 USA |
| 推荐引用方式 GB/T 7714 | Wu, Yan-Bo,Jiang, Jin-Liang,Zhang, Ren-Wu,et al. Computationally designed families of flat, tubular, and cage molecules assembled with "starbenzene" building blocks through hydrogen-bridge bonds[J]. Chemistry-a european journal,2010,16(4):1271-1280. |
| APA | Wu, Yan-Bo,Jiang, Jin-Liang,Zhang, Ren-Wu,&Wang, Zhi-Xiang.(2010).Computationally designed families of flat, tubular, and cage molecules assembled with "starbenzene" building blocks through hydrogen-bridge bonds.Chemistry-a european journal,16(4),1271-1280. |
| MLA | Wu, Yan-Bo,et al."Computationally designed families of flat, tubular, and cage molecules assembled with "starbenzene" building blocks through hydrogen-bridge bonds".Chemistry-a european journal 16.4(2010):1271-1280. |
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来源：中国科学院大学
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