Theoretical study of molecular and photophysical properties of [5,6]-open c-60 derivatives
文献类型：期刊论文
| 作者 | Li, XD; Cheng, WD; Wu, DS; Lan, YZ; Zhang, H; Gong, YJ; Li, FF; Shen, J |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2005-03-31 |
| 卷号 | 718期号:1-3页码:111-116 |
| 关键词 | [5,6]-open c-60 derivative Excitation energy Absorption spectrum Third-order nonlinear optical polarizability |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2004.12.030 |
| 通讯作者 | Cheng, wd() |
| 英文摘要 | Configurations of four [5,6]-open c-60 monoadducts have been optimized at b3lyp/6-31g* level. the calculated geometrical structures show that the bonds at the junction between five- and six-membered rings break and the planar properties of pentagon and hexagon rings in the vicinity of functionalized groups disappear for these c60 derivatives. on the basis of the optimized geometrical structures, their excitation energies and third-order nonlinear optical polarizabilities have been calculated at tdb3lyp/3-21g* level coupled with sum-over-states method for these c60 monoadducts. the obtained results show that different functionalized groups result in different effects on homo-lumo gap and different optical property for [5, 6]-open c60 derivatives. the absorption spectra of the derivatives, in which a nitrogen atom bridges the functionalized groups to c60 cage, show a red shift compared with those of the derivatives in which a carbon atom becomes as the connection. (c) 2005 elsevier b.v. all rights reserved. |
| WOS关键词 | NONLINEAR-OPTICAL-PROPERTIES ; DENSITY-FUNCTIONAL THEORY ; EXCITATION-ENERGIES ; FULLERENE ; APPROXIMATION ; CHEMISTRY ; ISOMERS ; STATES |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000228262400013 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377493 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Cheng, WD |
| 作者单位 | 1.Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China 2.Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch, Fuzhou 350002, Fujian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, XD,Cheng, WD,Wu, DS,et al. Theoretical study of molecular and photophysical properties of [5,6]-open c-60 derivatives[J]. Journal of molecular structure-theochem,2005,718(1-3):111-116. |
| APA | Li, XD.,Cheng, WD.,Wu, DS.,Lan, YZ.,Zhang, H.,...&Shen, J.(2005).Theoretical study of molecular and photophysical properties of [5,6]-open c-60 derivatives.Journal of molecular structure-theochem,718(1-3),111-116. |
| MLA | Li, XD,et al."Theoretical study of molecular and photophysical properties of [5,6]-open c-60 derivatives".Journal of molecular structure-theochem 718.1-3(2005):111-116. |
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来源：中国科学院大学
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