Home

Citation: ZHAO Ying, ZENG Yan-Li, SUN Zheng, ZHENG Shi-Jun, MENG Ling-Peng. Topological Analysis of Electron Density on the Halogen-Bond between H2CO and Dihalogen Molecules[J]. Acta Physico-Chimica Sinica, ;2008, 24(03): 502-506. doi: 10.3866/PKU.WHXB20080327 shu

Topological Analysis of Electron Density on the Halogen-Bond between H2CO and Dihalogen Molecules

1.
Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, Shijiazhuang 050016, P. R. China; College of Science, Agricultural University of Hebei, Baoding 071001, Hebei Province, P. R. China

Received Date: 15 October 2007
Available Online: 15 January 2008

Theoretical studies on the halogen-bond in complexes of H2CO and dihalogen molecules (F2, Cl2, Br2, ClF, BrF, BrCl) were carried out at the levels of B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p). O…X—Y type halogen-bonded complexes were obtained. The calculated results indicated that MP2/6-311++G(d,p) was the better method for the titled systems. After the corrections of ZPE and BSSE (basis set superposition error) by the counterpoise method, the interaction energies of the halogen-bonded complexes were calculated using the MP2 method. The topological properties of the bonds were investigated by the topological analysis of electronic density.
- Halogen-bond; Topological analysis of electronic density; MP2; Dihalogen molecules
1. [1]
  Bolin Sun , Jie Chen , Ling Zhou . 乙烯型卤代烃的亲核取代反应. University Chemistry, 2025, 40(8): 152-157. doi: 10.12461/PKU.DXHX202410032
2. [2]
  Yanhui Zhong , Ran Wang , Zian Lin . Analysis of Halogenated Quinone Compounds in Environmental Water by Dispersive Solid-Phase Extraction with Liquid Chromatography-Triple Quadrupole Mass Spectrometry. University Chemistry, 2024, 39(11): 296-303. doi: 10.12461/PKU.DXHX202402017
3. [3]
  Shihui Shi , Haoyu Li , Shaojie Han , Yifan Yao , Siqi Liu . Regioselectively Synthesis of Halogenated Arenes via Self-Assembly and Synergistic Catalysis Strategy. University Chemistry, 2024, 39(5): 336-344. doi: 10.3866/PKU.DXHX202312002
4. [4]
  Geyang Song , Dong Xue , Gang Li . Recent Advances in Transition Metal-Catalyzed Synthesis of Anilines from Aryl Halides. University Chemistry, 2024, 39(2): 321-329. doi: 10.3866/PKU.DXHX202308030
5. [5]
  Daojuan Cheng , Fang Fang . Exploration and Implementation of Science-Education Integration in Organic Chemistry Teaching for Pharmacy Majors: A Case Study on Nucleophilic Substitution Reactions of Alkyl Halides. University Chemistry, 2024, 39(11): 72-78. doi: 10.12461/PKU.DXHX202403105
6. [6]
  Linhan Tian , Changsheng Lu . Discussion on Sextuple Bonding in Diatomic Motifs of Chromium Family Elements. University Chemistry, 2024, 39(8): 395-402. doi: 10.3866/PKU.DXHX202401056
7. [7]
  Danqing Wu , Jiajun Liu , Tianyu Li , Dazhen Xu , Zhiwei Miao . Research Progress on the Simultaneous Construction of C—O and C—X Bonds via 1,2-Difunctionalization of Olefins through Radical Pathways. University Chemistry, 2024, 39(11): 146-157. doi: 10.12461/PKU.DXHX202403087
8. [8]
  Rui Li , Jiayu Zhang , Anyang Li . Two Levels of Understanding of Chemical Bonds: a Case of the Bonding Model of Hypervalent Molecules. University Chemistry, 2024, 39(2): 392-398. doi: 10.3866/PKU.DXHX202308051
9. [9]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
10. [10]
  Yun Chen , Daijie Deng , Li Xu , Xingwang Zhu , Henan Li , Chengming Sun . Covalent bond modulation of charge transfer for sensitive heavy metal ion analysis in a self-powered electrochemical sensing platform. Acta Physico-Chimica Sinica, 2026, 42(1): 100144-. doi: 10.1016/j.actphy.2025.100144
11. [11]
  Jingyi Xie , Qianxi Lü , Weizhen Qiao , Chenyu Bu , Yusheng Zhang , Xuejun Zhai , Renqing Lü , Yongming Chai , Bin Dong . Enhancing Cobalt―Oxygen Bond to Stabilize Defective Co₂MnO₄ in Acidic Oxygen Evolution. Acta Physico-Chimica Sinica, 2024, 40(3): 2305021-0. doi: 10.3866/PKU.WHXB202305021
12. [12]
  Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
13. [13]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
14. [14]
  Linghua Chen . 基于双联动“三学”模式的食品专业分析化学教学改革. University Chemistry, 2025, 40(8): 78-91. doi: 10.12461/PKU.DXHX202409095
15. [15]
  Ruonan Li , Shijie Liang , Yunhua Xu , Cuifen Zhang , Zheng Tang , Baiqiao Liu , Weiwei Li . Chlorine-Substituted Double-Cable Conjugated Polymers with Near-Infrared Absorption for Low Energy Loss Single-Component Organic Solar Cells. Acta Physico-Chimica Sinica, 2024, 40(8): 2307037-0. doi: 10.3866/PKU.WHXB202307037
16. [16]
  Congqi Zhu , Bo Liu , Ruchun Li . Dual active sites enhancing alkaline H₂-production performance. Acta Physico-Chimica Sinica, 2025, 41(11): 100146-0. doi: 10.1016/j.actphy.2025.100146
17. [17]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102
18. [18]
  Pengzi Wang , Wenjing Xiao , Jiarong Chen . Copper-Catalyzed C―O Bond Formation by Kharasch-Sosnovsky-Type Reaction. University Chemistry, 2025, 40(4): 239-244. doi: 10.12461/PKU.DXHX202406090
19. [19]
  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
20. [20]
  Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072

Get Citation

PDF

XML

Metrics

PDF Downloads(2060)
Abstract views(3016)
HTML views(20)

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