咨询与建议

看过本文的还看了

相关文献

该作者的其他文献

文献详情 >Density Functional Theory Stud... 收藏

Density Functional Theory Study on the First Hyperpolarizabilities of Mono-and Bimetal Ir(Ⅰ)/Rh(Ⅰ)2,2'-Bidipyrrins Complexes

Density Functional Theory Study on the First Hyperpolarizabilities of Mono-and Bimetal Ir(Ⅰ)/Rh(Ⅰ) 2,2?-Bidipyrrins Complexes

作     者:荆丽雪 王丽 陈珍珍 陈赫 仇永清 

作者机构:Institute of Functional Material Chemistry Faculty of ChemistryNortheast Normal University 

出 版 物:《Chinese Journal of Structural Chemistry》 (结构化学(英文))

年 卷 期:2017年第36卷第6期

页      面:877-885页

核心收录:

学科分类:07[理学] 070304[理学-物理化学(含∶化学物理)] 0703[理学-化学] 

基  金:Supported by the National Natural Science Foundation of China(No.21173035) the “12th Five-Year” Science and Technology Research Project of the Education Department of Jilin Province(494) 

主  题:Ir(I)/Rh(I) complexes DFT second-order NLO response ,charge-transfer 

摘      要:Metal complexes with excellent nonlinear optical(NLO) properties have attracted considerable attention. The geometry structure, electronic spectra and NLO properties of 2,2?-bidipyrrins(L) and mono-and bimetal Ir(I)/Rh(I)–L complexes have been investigated by density functional theory method. Our calculations revealed that L with planar configuration shows the largest first hyperpolarizability value, which is 2.2 to 5.5 times larger than that of others. It is attributed to the single direction of intramolecular charge transfer. When metal ions were embedded in ligands, the first hyperpolarizability values of mono-and bimetal Ir/Rh(I)–L complexes were smaller than that of L, and that of bimetal Ir/Rh(I)–L complexes were smaller than the corresponding monometallic Ir/Rh(I)–L. This is caused by the intramolecular charge transfer from multiple directions as well as the amount of charge transfer. On the other hand, on increasing the number of metal ions, the charge transfer in the opposite direction cancels each other more obviously. Our work would provide some theoretical reference for the second-order NLO responses of mono-and bimetal complexes.

读者评论 与其他读者分享你的观点

用户名:未登录
我的评分