Home

Citation: CHEN Xin, LI Ying, JIANG Qing. Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes[J]. Acta Physico-Chimica Sinica, ;2008, 24(10): 1797-1802. doi: 10.3866/PKU.WHXB20081011 shu

Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes

1.
College of Chemistry, Sichuan University, Chengdu 610064, P. R. China; Department of Chemistry and Life Sciences, West Anhui University, Lu’an 237000, Anhui Province, P. R. China

Received Date: 25 April 2008
Available Online: 3 September 2008

Geometry optimizations and frequency calculations of three (C^N)PtIIQtype complexes in the ground state were performed at the level of B3LYP/LANL2DZ, and their absorption properties in dichloromethane (CH2Cl2) media were calculated by using time-dependent density functional theory (TD-DFT) associated with the polarized continuum model (PCM). The optimized structures and calculated absorption spectra were in reasonable agreement with experimental data. All the complexes had relative strong absorption and broad absorption bands in visible region. The lowest-energy absorption bands of (C^N)PtIIQ type complexes exhibited ILCT (intra-ligand charge transfer) mixed with partially MLCT (metal-to-ligand charge transfer) characteristic, and showed different transition mechanisms compared with those of PtIIQ2 type complexes, whose lowest energy absorption bands were usually dominated by ILCT transitions.
- (C^N)PtIIQ type complex; Density functional theory; Polarized continuummodel; Absorption spectrum; Energy gap
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Fengying Zhang , Yanglin Mei , Yuman Jiang , Shenshen Zheng , Kaibo Zheng , Ying Zhou . Research progress of transient absorption spectroscopy in solar energy conversion and utilization. Acta Physico-Chimica Sinica, 2025, 41(9): 100118-0. doi: 10.1016/j.actphy.2025.100118
3. [3]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . Accelerated Interfacial Electron Transfer in Perovskite Solar Cell by Ammonium Hexachlorostannate Modification and fs-TAS Investigation. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-0. doi: 10.3866/PKU.WHXB202402006
4. [4]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
5. [5]
  Yi Yang , Xin Zhou , Miaoli Gu , Bei Cheng , Zhen Wu , Jianjun Zhang . Femtosecond transient absorption spectroscopy investigation on ultrafast electron transfer in S-scheme ZnO/CdIn₂S₄ photocatalyst for H₂O₂ production and benzylamine oxidation. Acta Physico-Chimica Sinica, 2025, 41(6): 100064-0. doi: 10.1016/j.actphy.2025.100064
6. [6]
  Mengyao Shi , Kangle Su , Qingming Lu , Bin Zhang , Xiaowen Xu . Determination of Potassium Content in Tobacco Stem Ash by Flame Atomic Absorption Spectroscopy. University Chemistry, 2024, 39(10): 255-260. doi: 10.12461/PKU.DXHX202404105
7. [7]
  Yi Li , Zhaoxiang Cao , Peng Liu , Xia Wu , Dongju Zhang . Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154
8. [8]
  Qiqi Li , Su Zhang , Yuting Jiang , Linna Zhu , Nannan Guo , Jing Zhang , Yutong Li , Tong Wei , Zhuangjun Fan . Preparation of High Density Activated Carbon by Mechanical Compression of Precursors for Compact Capacitive Energy Storage. Acta Physico-Chimica Sinica, 2025, 41(3): 2406009-0. doi: 10.3866/PKU.WHXB202406009
9. [9]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
10. [10]
  Kexin Dong , Chuqi Shen , Ruyu Yan , Yanping Liu , Chunqiang Zhuang , Shijie Li . Integration of Plasmonic Effect and S-Scheme Heterojunction into Ag/Ag₃PO₄/C₃N₅ Photocatalyst for Boosted Photocatalytic Levofloxacin Degradation. Acta Physico-Chimica Sinica, 2024, 40(10): 2310013-0. doi: 10.3866/PKU.WHXB202310013
11. [11]
  Liang TANG , Jingfei NI , Kang XIAO , Xiangmei LIU . Synthesis and X-ray imaging application of lanthanide-organic complex-based scintillators. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1892-1902. doi: 10.11862/CJIC.20240139
12. [12]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
13. [13]
  Min WANG , Dehua XIN , Yaning SHI , Wenyao ZHU , Yuanqun ZHANG , Wei ZHANG . Construction and full-spectrum catalytic performance of multilevel Ag/Bi/nitrogen vacancy g-C₃N₄/Ti₃C₂T_x Schottky junction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1123-1134. doi: 10.11862/CJIC.20230477
14. [14]
  Changjun You , Chunchun Wang , Mingjie Cai , Yanping Liu , Baikang Zhu , Shijie Li . Improved Photo-Carrier Transfer by an Internal Electric Field in BiOBr/N-rich C₃N₅ 3D/2D S-Scheme Heterojunction for Efficiently Photocatalytic Micropollutant Removal. Acta Physico-Chimica Sinica, 2024, 40(11): 2407014-0. doi: 10.3866/PKU.WHXB202407014
15. [15]
  Wenke ZHENG , Ce LIU , Wei CHEN , Hongshan KE , Fanlong ZENG , Yibo LEI , Anyang LI , Wenyuan WANG . Synthesis and bonding analysis of low-coordinate Fe and Cr complexes with ultra-bulky silylamino groups. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1285-1293. doi: 10.11862/CJIC.20250095
16. [16]
  Yufan ZHAO , Jinglin YOU , Shixiang WANG , Guopeng LIU , Xiang XIA , Yingfang XIE , Meiqin SHENG , Feiyan XU , Kai TANG , Liming LU . Raman spectroscopic quantitative study of the melt microstructure in binary Li₂O-GeO₂ functional crystals. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1533-1544. doi: 10.11862/CJIC.20250063
17. [17]
  Min LI , Xianfeng MENG . Preparation and microwave absorption properties of ZIF-67 derived Co@C/MoS₂ nanocomposites. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1932-1942. doi: 10.11862/CJIC.20240065
18. [18]
  Jinwang Wu , Qijing Xie , Chengliang Zhang , Haifeng Shi . Rationally Designed ZnFe_1.2Co_0.8O₄/BiVO₄ S-Scheme Heterojunction with Spin-Polarization for the Elimination of Antibiotic. Acta Physico-Chimica Sinica, 2025, 41(5): 100050-0. doi: 10.1016/j.actphy.2025.100050
19. [19]
  Xin Zhou , Zhi Zhang , Yun Yang , Shuijin Yang . A Study on the Enhancement of Photocatalytic Performance in C/Bi/Bi₂MoO₆ Composites by Ferroelectric Polarization: A Recommended Comprehensive Chemical Experiment. University Chemistry, 2024, 39(4): 296-304. doi: 10.3866/PKU.DXHX202310008
20. [20]
  Qiying Xia , Aixiang Wang , Dengxue Ma , Guokui Liu , Yunzhi Li , Xia Leng , Yaoyao Wei , Guangli Zhou . Science and Technology Empowerment, Production and Education Integration, High-Quality Applied Chemistry Talents Training 12345 Experimental Teaching System Innovation and Practice. University Chemistry, 2025, 40(7): 18-25. doi: 10.12461/PKU.DXHX202408133

Get Citation

PDF

XML

Metrics

PDF Downloads(1923)
Abstract views(3714)
HTML views(43)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Electronic Structures and UV-Vis Spectra of Several (C^N)PtIIQ Type Complexes

Metrics

通讯作者: 陈斌, bchen63@163.com

Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes