Please wait a minute...
吉林化工学院学报, 2021, 38(11): 5-9     https://doi.org/10.16039/j.cnki.cn22-1249.2021.11.002
  本期目录 | 过刊浏览 | 高级检索 |
[Ir(ppy)2(X- ppz)]+配合物结构和光谱性质的量子理论研究
聂建航,王子轩**,贲虹博**,张建坡*,金丽*
吉林化工学院 化学与制药工程学院,吉林 吉林 132022
Theoretical Studies on the Electronic Structures and Spectroscopic Properties for a Series of [Ir(ppy)2(X-ppz)]+ Complexes
NIE Jianhang, WANG Zixuan**, BEN Hongbo**, ZHANG Jianpo*, JIN Li*
下载:  PDF (1419KB) 
输出:  BibTeX | EndNote (RIS)      
摘要 

从理论上研究了一系列[Ir(ppy)2(ppz)]+ (1),[Ir(ppy)2(ph-ppz)]+ (2),[Ir(ppy)2(ph-ppz)]+(3)(3与2的区别在于苯环的连接位置不同)[ppy=苯基吡啶,ppz =2-吡啶基吡唑,ph=苯基]配合物的几何构型和光谱特征。采用B3LYP泛函和单激发组态相互作用(CIS)方法计算了基态(S0)和最低能三重激发态(T1)结构,用含时密度泛函方法结合PCM溶剂模型计算三个分子在二氯甲烷溶剂中的吸收和发射光谱。研究结果表明,Ir-N3和Ir-N4优化结构数据与相应的实验值近似相同。配合物1-3的最低能吸收在447.91 nm、456.52 nm和516.90 nm,磷光发射在512.02 nm、501.14 nm和562.29 nm。它们的最高占据轨道(HOMO)主要由金属Ir和配体ppy占据,而最低空轨道(LUMO)均为占据在ppz配体上的π*型轨道,因此该跃迁属于金属到ppz配体和ppy配体到ppz配体的(MLCT/LLCT)电荷转移跃迁。并且,此类配合物的吸收和发射受ppy和ppz配体影响较大。

服务
把本文推荐给朋友
加入引用管理器
E-mail Alert
RSS
作者相关文章
聂建航
王子轩
贲虹博
张建坡
金丽
关键词:  铱配合物  光谱特征  电子结构  理论计算     
Abstract: 

The geometries and spectroscopic properties of [Ir(ppy)2(ppz)]+(1), [Ir(ppy)2(ppz)]+(2), [Ir(ppy)2(ppz)]+ (3) (3 and 2 are different in the connection position of benzene ring) [ppy=phenylpyridine, ppz=(2-pyridyl)pyrazole, ph=phenyl] complexes were studied theoretically. B3LYP functional and single excited configuration interaction (CIS) methods were used to optimize the S0 and T1 structures. The absorption and emission spectra of the complexes in CH2Cl2 solution were calculated by time dependent density functional theory (TD-DFT) and polarized continuum model (PCM). The results show that Ir-N3 and Ir-N4 obtained by the ground state optimization are in good agreement with the corresponding experimental values. The lowest energy absorption of complexes 1-3 is 447.91 nm, 456.52 nm and 516.90 nm, and the phosphorescence emission is 512.02 nm, 501.14 nm and 562.29 nm, respectively. The highest occupied molecule orbit (HOMO) of complexes 1-3 is mainly occupied by Ir and ppy, and the lowest unoccupied orbit (LUMO) is occupied by ppz ligands π* orbit. Therefore, this transition is referred to as the metal to ppz ligand and ppy ligand to ppz ligand charge transfer (MLCT/LLCT) transition. Moreover, the absorption and emission of these complexes are greatly influenced by ppy and ppz ligands.

Key words:  Iridium complex    Spectral characteristics    Electronic structure    Theoretical calculation
               出版日期:  2021-11-25      发布日期:  2021-11-25      整期出版日期:  2021-11-25
O641.3  
引用本文:    
聂建航, 王子轩, 贲虹博, 张建坡, 金丽. [Ir(ppy)2(X- ppz)]+配合物结构和光谱性质的量子理论研究 [J]. 吉林化工学院学报, 2021, 38(11): 5-9.
NIE Jianhang, WANG Zixuan, BEN Hongbo, ZHANG Jianpo, JIN Li. Theoretical Studies on the Electronic Structures and Spectroscopic Properties for a Series of [Ir(ppy)2(X-ppz)]+ Complexes . Journal of Jilin Institute of Chemical Technology, 2021, 38(11): 5-9.
链接本文:  
https://xuebao.jlict.edu.cn/CN/10.16039/j.cnki.cn22-1249.2021.11.002  或          https://xuebao.jlict.edu.cn/CN/Y2021/V38/I11/5
[1] 聂建航, 王哲, 曲珈慧, 曾妮, 刘乃青, 张建坡, 金丽. 环金属铱配合物的分子设计 [J]. 吉林化工学院学报, 2022, 39(9): 1-6.
[2] 聂建航, 王哲, 金雨廷, 张建坡, 金丽. [Ir(ppy)2(py-x)]+配合物的密度泛函理论研究 [J]. 吉林化工学院学报, 2022, 39(3): 6-10.
[3] 聂建航, 王子轩, 王天奇, 张建坡. F原子对过渡金属铱配合物结构和光谱性质的影响 [J]. 吉林化工学院学报, 2020, 37(9): 18-22.
[4] 丛丽, 井玉琪, 刘贺, 聂建航, 张建坡. 取代基对过渡金属铱配合物结构和光谱性质的影响 [J]. 吉林化工学院学报, 2020, 37(5): 6-10.
[5] 张建坡, 丛丽, 井玉琪, 刘贺, 金丽. 卟啉铂配合物的结构和光谱性质的量子理论研究 [J]. 吉林化工学院学报, 2019, 36(7): 1-6.
[1] WANG Ya-hong, JIA Ying-chao. Optimization for Soxhlet Extraction of Total Flavonoids from Eggplant Root by Using Response Surface Methodology[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 1 -6 .
[2] PAN Hong-wei, ZHOU Hong-li. Research Progress on Extraction Technology and Component Analysis of Volatile Flavor Compounds in Plants[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 7 -10 .
[3] ZHOU Zhen-qiang, WANG Kai-bao, CHEN Yu-tian, HAN Ji, HOU Dai-bing, GUO Wen-qi. Analysis of the Design and Dynamic Characteristics of Recyclable Garbage Crushing Device[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 31 -35 .
[4] ZHU Qi-rui, ZHANG Yu-feng, LI Yang-xin, WU Dong-jun, BI Shuai-nan, ZHOU Rui-jie, YOU Sai-sai. The Structural Design and Parameter Analysis of the Chair Structure of Quadriplegia of Cerebral Palsy[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 40 -44 .
[5] ZHANG Yun-peng. Preparation and Characterization of Er3+Y3+Yb3+ Co-doped Al2O3 Luminescence Materials[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 58 -63 .
[6] MI Ya-wei. Proof of the Manifold of n Manifold[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 64 -66 .
[7] XU You-zhuan, ZHOU Hou-qing. The Lower Bounds of Energy for Some Circulant Graph[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(3): 67 -72 .
[8] ZHOU Hong-li, ZHANG Yang, CUI Hao, XUE Jian-fei. Primary Exploration of the Applied Pharmaceutical Talents Training in Ordinary Engineering Colleges Based on Social Needs and R ecruitment Drives[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(2): 1 -4 .
[9] YANG Xiu-dong, WANG Ya-hong, ZHANG Pin-mei, YANG Yan-jun, CUI Hao, ZHOU Hong-li. Discussion on the Practice Teaching Reform of Pharmaceutical Engineering Based on Engineering Education Professional Accreditation[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(2): 5 -7 .
[10] LI Long, WANG Xue-mei. Research on Higher Education Assessment Mode Based on Formative Evaluation and Information Entropy Theory[J]. Journal of Jilin Institute of Chemical Technology, 2018, 35(2): 8 -12 .
Viewed
Full text


Abstract

Cited

  Shared   
  Discussed