Home

Citation: GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, XU Ying, ZHENG Jin-De. Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)[J]. Acta Physico-Chimica Sinica, ;2009, 25(04): 655-660. doi: 10.3866/PKU.WHXB20090419 shu

Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)

1.
Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China; State Key Laboratory for Surface Physics and Chemistry, Mianyang 621907, Sichuan Province, P. R. China; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China

Received Date: 7 November 2008
Available Online: 23 February 2009

The geometries and IR frequencies of uranyl complexes were calculated by B3LYP method in density
functional theory (DFT) using the relative effective core potential (RECP) on uraniumand 6-31+G(d) basis set on other elements. Both gaseous and aqueous phases were considered and conductor-like polarized continuum model(CPCM) was used to consider the solvation effect of water. Ligands investigated in the present paper were F-, CO2-3, and NO-3. A linear correlation between the frequency of the O=U=O symmetrical stretching vibration and the number (n) of ligands was established for the above-mentioned ligands according to the following two equations: νs=-Agasn+983 and νs=-Aaqn+821, where Agas and Aaq are characteristic coefficients that represent the shift in vibrational frequency for the addition of each ligand to the uranyl center. Results obtained for F- fit the equations with Agas=53 cm-1 and Aaq=11 cm-1; CO2-3 with Agas=85 cm-1 and Aaq=19 cm-1; NO-3 with Agas=48 cm-1 and Aaq=-10 cm-1. The value of Aaq was found to correspond to the experimental results.
- Uranyl cation,
- Density functional theory,
- Relative effective core potential,
- Solution effect,
- Vibration frequency
1. [1]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
2. [2]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
3. [3]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
4. [4]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
5. [5]
  Qiuyang LUO , Xiaoning TANG , Shu XIA , Junnan LIU , Xingfu YANG , Jie LEI . Application of a densely hydrophobic copper metal layer in-situ prepared with organic solvents for protecting zinc anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1243-1253. doi: 10.11862/CJIC.20240110
6. [6]
  Hongsheng Tang , Yonghe Zhang , Dexiang Wang , Xiaohui Ning , Tianlong Zhang , Yan Li , Hua Li . A Wonderful Journey through the Kingdom of Hazardous Chemicals. University Chemistry, 2024, 39(9): 196-202. doi: 10.12461/PKU.DXHX202403098
7. [7]
  Wenjun Zheng . Application in Inorganic Synthesis of Ionic Liquids. University Chemistry, 2024, 39(8): 163-168. doi: 10.3866/PKU.DXHX202401020
8. [8]
  Shiyan Cheng , Yonghong Ruan , Lei Gong , Yumei Lin . Research Advances in Friedel-Crafts Alkylation Reaction. University Chemistry, 2024, 39(10): 408-415. doi: 10.12461/PKU.DXHX202403024
9. [9]
  Hong LI , Xiaoying DING , Cihang LIU , Jinghan ZHANG , Yanying RAO . Detection of iron and copper ions based on gold nanorod etching colorimetry. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 953-962. doi: 10.11862/CJIC.20230370
10. [10]
  Rui Li , Huan Liu , Yinan Jiao , Shengjian Qin , Jie Meng , Jiayu Song , Rongrong Yan , Hang Su , Hengbin Chen , Zixuan Shang , Jinjin Zhao . 卤化物钙钛矿的单双向离子迁移. Acta Physico-Chimica Sinica, 2024, 40(11): 2311011-. doi: 10.3866/PKU.WHXB202311011
11. [11]
  Doudou Qin , Junyang Ding , Chu Liang , Qian Liu , Ligang Feng , Yang Luo , Guangzhi Hu , Jun Luo , Xijun Liu . Addressing Challenges and Enhancing Performance of Manganese-based Cathode Materials in Aqueous Zinc-Ion Batteries. Acta Physico-Chimica Sinica, 2024, 40(10): 2310034-. doi: 10.3866/PKU.WHXB202310034
12. [12]
  Feiya Cao , Qixin Wang , Pu Li , Zhirong Xing , Ziyu Song , Heng Zhang , Zhibin Zhou , Wenfang Feng . Magnesium-Ion Conducting Electrolyte Based on Grignard Reaction: Synthesis and Properties. University Chemistry, 2024, 39(3): 359-368. doi: 10.3866/PKU.DXHX202308094
13. [13]
  Dongqi Cai , Fuping Tian , Zerui Zhao , Yanjuan Zhang , Yue Dai , Feifei Huang , Yu Wang . Exploration of Factors Influencing the Determination of Ion Migration Number by Hittorf Method. University Chemistry, 2024, 39(4): 94-99. doi: 10.3866/PKU.DXHX202310031
14. [14]
  Jiayu Tang , Jichuan Pang , Shaohua Xiao , Xinhua Xu , Meifen Wu . Improvement for Measuring Transference Numbers of Ions by Moving-Boundary Method. University Chemistry, 2024, 39(5): 193-200. doi: 10.3866/PKU.DXHX202311021
15. [15]
  Yifeng Xu , Jiquan Liu , Bin Cui , Yan Li , Gang Xie , Ying Yang . “Xiao Li’s School Adventures: The Working Principles and Safety Risks of Lithium-ion Batteries”. University Chemistry, 2024, 39(9): 259-265. doi: 10.12461/PKU.DXHX202404009
16. [16]
  Sifang Zhang , Yanli Tan , Yu Tao , Jiaoyan Zhao , Haihong Zhu . Exploration and Practice of Ideological and Political Cases in the Course of Chemistry History and Methodology. University Chemistry, 2024, 39(10): 377-388. doi: 10.12461/PKU.DXHX202312067
17. [17]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
18. [18]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
19. [19]
  Yanxin Wang , Hongjuan Wang , Yuren Shi , Yunxia Yang . Application of Python for Visualizing in Structural Chemistry Teaching. University Chemistry, 2024, 39(3): 108-117. doi: 10.3866/PKU.DXHX202306005
20. [20]
  Yongming Guo , Jie Li , Chaoyong Liu . Green Improvement and Educational Design in the Synthesis and Characterization of Silver Nanoparticles. University Chemistry, 2024, 39(3): 258-265. doi: 10.3866/PKU.DXHX202309057

Get Citation

PDF

XML

Metrics

PDF Downloads(1236)
Abstract views(3468)
HTML views(52)

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

Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO2L 2-n*an (L=F-, CO2-3, NO-3; n=0-6, a=1, 2)

Metrics

通讯作者: 陈斌, bchen63@163.com

Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)