Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability
文献类型：期刊论文
| 作者 | Liu ZB ; Zhou ZJ ; Li Y ; Li ZR ; Wang R ; Li QZ ; Li Y ; Jia FY ; Wang YF ; Li ZJ ; Cheng JB ; Sun CC |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:35页码:10562-10568 |
| 关键词 | NONLINEAR-OPTICAL PROPERTIES HYPER-RAYLEIGH SCATTERING DONOR-ACCEPTOR POLYENES AB-INITIO STATIC 1ST 2ND HYPERPOLARIZABILITIES NLO RESPONSES DIPOLE-MOMENT 2ND-ORDER ALKALIDES |
| ISSN号 | 1463-9076 |
| 通讯作者 | li zr |
| 中文摘要 | differing from the reported strategy of push or pull electron effects of the complexant, a new strategy of the combination effects of both push and pull electrons of the complexant to enhance the first hyperpolarizability is performed with two li atom doped complexants with a pair of difluorophenyl subunit rings. large variance of the static first hyperpolarizabilities (beta(0)) are exhibited at the mp2/6-311+ + g(d,p) level. the order of the beta(0) values is 2.9 x 10(2) (complexant ud) << 5.9 x 10(3) (ll) < 1.9 x 10(4) (h-l) < 2.3 x 10(4) (h-f-l) < 3.2 x 10(4) (l-l) < 7.8 x 10(5) a.u. (h-f-l-f). it is found that h-f-l-f with the edge-type push-pull electronic effect of the complexant has the largest beta(0). the edge-type push-pull electronic effect brings a 2700 times increase in the beta(0) from the ud to h-f-l-f structure. it shows that the push-pull electronic effect is a highly effective strategy to enhance the beta(0) value. the beta(0) (7.8 x 10(5) a.u.) of the h-f-l-f is considerable, due to the small delta e and the very large delta mu (18.085 a.u.), which comes from the corresponding long-range charge transfer transition. it is interesting that a pair of subunit rings of the complexant may have different electronic effects. in h-l and h-f-l-f, the left ring with a longer distance between li and the subunit ring exhibits a push electronic effect, while the right ring with the shorter distance exhibits a pull electronic effect. this work may contribute to the development of potential high-performance nonlinear optical materials. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000281352300052 |
| 公开日期 | 2012-04-26 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43490]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Liu ZB,Zhou ZJ,Li Y,et al. Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability[J]. physical chemistry chemical physics,2010,12(35):10562-10568. |
| APA | Liu ZB.,Zhou ZJ.,Li Y.,Li ZR.,Wang R.,...&Sun CC.(2010).Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability.physical chemistry chemical physics,12(35),10562-10568. |
| MLA | Liu ZB,et al."Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability".physical chemistry chemical physics 12.35(2010):10562-10568. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。