First principle treatments on site- and size-dependent supermolecular interactions and nonlinear optical properties of polymer of 2-methyl-4-nitroaniline
文献类型：期刊论文
| 作者 | Cheng, WD; Wu, DS; Zhang, H; Li, XD; Chen, DG; Lang, YZ; Zhang, YC; Gong, YJ |
| 刊名 | Journal of physical chemistry b
 |
| 出版日期 | 2004-08-26 |
| 卷号 | 108期号:34页码:12658-12664 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp0374096 |
| 通讯作者 | Cheng, wd(cwd@ms.fjirsm.ac.cn) |
| 英文摘要 | We report the supermolecular interactions, electronic absorption spectra, and dynamic second-order nonlinear optical polarizabilities beta of pi-stacking (p-) and hydrogen-bonded (h-) dimers and a trimer in a 2-methyl-4-nitroaniline (mna) crystal, using the tdb3lyp/3-21g+ coupled with the sos methods. the calculated results show that the supermolecular interactions and second-order optical polarizabilities are smaller for dimers (p- and h-dimers) than the trimer in mna crystal, which originates from size effect, and the h-dimer has smaller supermolecular interaction and larger second-order nonlinear optical response compared with that of the p-dimer, which originates from site effect in mna crystal. the lowest absorption peak comes from the pi-pi* charge transfers within a mna molecule for h-dimer, and between the two mna molecules for the p-dimer in a mna crystal. the calculated polarizability norm parallel tobetaparallel to of trimer consisting of h- and p-arrangements is 42.0 x 10(-30) cm(5) esu(-1), and the macroscopy susceptibility norm parallel tochiparallel to is 6.15 x 10(-7) esu as compared with the experimental value parallel tochiparallel to of 9.06 x 10(-7) esu in mna crystal. the slipped cofacial arrangements of dimer (h-dimer) have larger contributions to the electronic absorption spectrum and nonlinear optical response of mna crystal. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; PERTURBATION THEORY ; ORGANIC MATERIALS ; NITROANILINES ; CRYSTAL ; GROWTH |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000223430800008 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376889 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Cheng, WD |
| 作者单位 | Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch, State Key Lab Struct Chem, Fujian 350002, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, WD,Wu, DS,Zhang, H,et al. First principle treatments on site- and size-dependent supermolecular interactions and nonlinear optical properties of polymer of 2-methyl-4-nitroaniline[J]. Journal of physical chemistry b,2004,108(34):12658-12664. |
| APA | Cheng, WD.,Wu, DS.,Zhang, H.,Li, XD.,Chen, DG.,...&Gong, YJ.(2004).First principle treatments on site- and size-dependent supermolecular interactions and nonlinear optical properties of polymer of 2-methyl-4-nitroaniline.Journal of physical chemistry b,108(34),12658-12664. |
| MLA | Cheng, WD,et al."First principle treatments on site- and size-dependent supermolecular interactions and nonlinear optical properties of polymer of 2-methyl-4-nitroaniline".Journal of physical chemistry b 108.34(2004):12658-12664. |
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来源：中国科学院大学
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