Citation: ZHAO Qiang, FENG Da-Cheng. Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)[J]. Acta Physico-Chimica Sinica, ;2012, 28(06): 1361-1367. doi: 10.3866/PKU.WHXB201203261 shu

Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)

ZHAO Qiang ^1, ,
FENG Da-Cheng ²

1.
1. Department of Chemical Engineering, Zibo Vocational Institute, Zibo 255314, Shandong Province, P. R. China;
2. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China

Received Date: 28 January 2012
Available Online: 26 March 2012

Intermolecular complexes of MCH₂X…ClF (M=Cu, Ag, Au; X = F, Cl, Br) and CH₃X…ClF were investigated using by quantum chemistry method. Only one stable structure containing a halogen bond was obtained for the CH₃X…ClF complexes. For the MCH₂X…ClF complexes, as well as the halogen-bonded complex, another optimized structure containing both a halogen bond and M…Cl interaction was determined. The stability of the MCH₂X…ClF complexes was greater than that of the CH₃X…ClF complexes. Substitution with M improves the stability of the resulting complex with the order Ag>Cu>Au. The most negative molecular electrostatic potential of X in MCH₂X and CH₃X was calculated, and the decrease of this value is the main reason for the enhanced stability of these complexes. The characteristics of these complexes were also studied by natural bond orbital and atoms in molecules methods. The second-order perturbation energy and topological properties of the saddle points were calculated and the results were consistent with the interaction energy.
- Halogen bond,
- Transition metal,
- Enhancing effect,
- Stability
1. [1]
  (1) Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, 1997.
2. [2]
  (2) Sun, T.; Wang, Y. B. Acta Phys. -Chim. Sin. 2011, 27, 2553. [孙涛, 王一波. 物理化学学报, 2011, 27, 2553.]
3. [3]
  (3) Le n, A. C. Phys. Chem. Chem. Phys. 2010, 12, 7746.
4. [4]
  (4) Auffinger, P.; Hays, F. A.; Westhof, E.; Ho, P. S. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 16789. doi: 10.1073/pnas.0407607101
5. [5]
  (5) Clark, T.; Hennemann, M.; Murray, J. S.; Politzer, P. J. Mol. Model. 2007, 13, 291. doi: 10.1007/s00894-006-0130-2
6. [6]
  (6) Politzer, P.; Lane, P.; Concha, M.C.; Ma, Y. G.; Murray, J. S. J. Mol. Model. 2007, 13, 305. doi: 10.1007/s00894-006-0154-7
7. [7]
  (7) Zhao, Y.; Zeng, Y. L.; Zhang, X. Y.; Zheng, S. J.; Meng, L. P. Acta Phys. -Chim. Sin. 2006, 22, 1526. [赵影, 曾艳丽, 张雪英, 郑世钧, 孟令鹏. 物理化学学报, 2006, 22, 1526.]
8. [8]
  (8) Zhao, Y.; Zeng, Y. L.; Sun, Z.; Zheng, S. J.; Meng, L. P. Acta Phys. -Chim. Sin. 2008, 24, 502. [赵影, 曾艳丽, 孙政, 郑世钧, 孟令鹏. 物理化学学报, 2008, 24, 502.]
9. [9]
  (9) Yuan. K.; Liu, Y. Z.; Lv. L. L.; Ma, W. C. Acta Phys. -Chim. Sin. 2008, 24, 1257 [袁焜, 刘艳芝, 吕玲玲, 马伟超. 物理化学学报, 2008, 24, 1257.]
10. [10]
  (10) Metran lo, P.; Meyer, F.; Pilati, T.; Resnati, G.; Terraneo, G. Angew. Chem. Int. Ed. 2008, 47, 6114. doi: 10.1002/anie.200800128
11. [11]
  (11) Metran lo, P.; Neukirch, H.; Pilati, T.; Resnati, G. Accounts Chem. Res. 2005, 38, 386. doi: 10.1021/ar0400995
12. [12]
  (12) Metran lo, P.; Resnati, G. Chem. Eur. J. 2001, 7, 2511. doi: 10.1002/1521-3765(20010618)7:12<2511::AID-CHEM25110>3.0.CO;2-T
13. [13]
  (13) Espallargas, G. M.; Brammer, L.; Allan, D. R., Pulham, C. R.; Robertson, N.; Warren, J. E. J. Am. Chem. Soc. 2008, 130, 9058. doi: 10.1021/ja8010868
14. [14]
  (14) Smart, P.; Espallargas, G. M.; Brammer, L. Cryst. Eng. Comm. 2008, 10, 1335.
15. [15]
  (15) Brammer, L.; Espallargas, G. M.; Libri, S. Cryst. Eng. Comm. 2008, 10, 1712.
16. [16]
  (16) Espallargas, G. M.; Zordan, F.; Marin, L. A.; Adams, H.; Shankland, K.; van de Streek, J.; Brammer, L. Chem. Eur. J. 2009, 15, 7554. doi: 10.1002/chem.200900410
17. [17]
  (17) Clemente-Juan, J. M.; Coronado, E.; Espallargas, G. M.; Adams, H.; Brammer, L. Cryst. Eng. Comm. 2010, 12, 2339.
18. [18]
  (18) Espallargas, G. M.; Brammer, L.; Sherwood, P. Angew. Chem. Int. Edit. 2006, 45, 435. doi: 10.1002/anie.200502586
19. [19]
  (19) Zordan, F.; Espallargas, G. M.; Brammer, L. Cryst. Eng. Comm. 2006, 8, 425.
20. [20]
  (20) Brammer, L.; Espallargas, G. M.; Adams, H. Cryst. Eng. Comm. 2003, 5, 343.
21. [21]
  (21) Xu, L.; Lv, J.; Sang, P.; Zou, J. W.; Yu, Q. S.; Xu, M. B. Chem. Phys. 2011, 379, 66. doi: 10.1016/j.chemphys.2010.11.007
22. [22]
  (22) Bertani, R.; Sgarbossa, P.; Venzo, A.; Lelj, F.; Amati, M.; Resnati, G.; Pilati, T.; Metran lo, P.; Terraneo, G. Coord. Chem. Rev. 2010, 254, 677. doi: 10.1016/j.ccr.2009.09.035
23. [23]
  (23) Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033. doi: 10.1063/1.1673095
24. [24]
  (24) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270. doi: 10.1063/1.448799
25. [25]
  (25) Boys. S. F. Mol. Phys. 1970, 19, 553. doi: 10.1080/00268977000101561
26. [26]
  (26) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, Revision C.02; Gaussian Inc.: Wallingford, CT, 2004.
27. [27]
  (27) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899. doi: 10.1021/cr00088a005
28. [28]
  (28) Keith, T. A. AIMAll Version 10.05.04; 2010; http://aim.tkgristmill.com.
29. [29]
  (29) Wang, F. F.; Hou, J. H.; Li, Z. R.; Wu, D.; Li, Y.; Lu, Z. Y. J. Chem. Phys. 2007, 126, 144301. doi: 10.1063/1.2715559
30. [30]
  (30) Tsipis, A. C. Organometallics 2010, 29, 354. doi: 10.1021/om900781j
31. [31]
  (31) Politzer, P.; Murray, J. S.; Clark, T. Phys . Chem . Chem . Phys. 2010, 12, 7748.
32. [32]
  (32) Bader, R. F. W. Atoms in Molecules: a Quantum Theory; Oxford Unversity Press: Oxford, 1990.
33. [33]
  (33) Popelier, P. L. A. J. Phys. Chem. A 1998, 102, 1873. doi: 10.1021/jp9805048
34. [34]
  (34) Lu, Y. X.; Zou, J. W.; Wang Y. H.; Yu, Q. S. Int. J. Quantum Chem. 2007, 107, 1479. doi: 10.1002/qua.21279
1. [1]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
2. [2]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
3. [3]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Fei Liu . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 100036-. doi: 10.3866/PKU.WHXB202408004
4. [4]
  Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
5. [5]
  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
6. [6]
  Kaimin WANG , Xiong GU , Na DENG , Hongmei YU , Yanqin YE , Yulu MA . Synthesis, structure, fluorescence properties, and Hirshfeld surface analysis of three Zn(Ⅱ)/Cu(Ⅱ) complexes based on 5-(dimethylamino) isophthalic acid. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1397-1408. doi: 10.11862/CJIC.20240009
7. [7]
  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
8. [8]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Corrosion inhibition of nickel-cobalt-phosphide in water by coating TiO₂ layer. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 365-384. doi: 10.11862/CJIC.20240063
9. [9]
  Xiaoning TANG , Junnan LIU , Xingfu YANG , Jie LEI , Qiuyang LUO , Shu XIA , An XUE . Effect of sodium alginate-sodium carboxymethylcellulose gel layer on the stability of Zn anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1452-1460. doi: 10.11862/CJIC.20240191
10. [10]
  Xuewei BA , Cheng CHENG , Huaikang ZHANG , Deqing ZHANG , Shuhua LI . Preparation and luminescent performance of Sr_1-xZrSi₂O₇∶xDy³⁺ phosphor with high thermal stability. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 357-364. doi: 10.11862/CJIC.20240096
11. [11]
  Renqing Lü , Shutao Wang , Fang Wang , Guoping Shen . Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers. University Chemistry, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119
12. [12]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
13. [13]
  Zeyi Yan , Ruitao Liu , Xinyu Qi , Yuxiang Zhang , Lulu Sun , Xiangyuan Li , Anchao Feng . Exploration of Suspension Polymerization: Preparation and Fluorescence Stability of Perovskite Polystyrene Microbeads. University Chemistry, 2025, 40(4): 72-79. doi: 10.12461/PKU.DXHX202405110
14. [14]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
15. [15]
  Jing WU , Puzhen HUI , Huilin ZHENG , Pingchuan YUAN , Chunfei WANG , Hui WANG , Xiaoxia GU . Synthesis, crystal structures, and antitumor activities of transition metal complexes incorporating a naphthol-aldehyde Schiff base ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2422-2428. doi: 10.11862/CJIC.20240278
16. [16]
  Xiaofeng Zhu , Bingbing Xiao , Jiaxin Su , Shuai Wang , Qingran Zhang , Jun Wang . Transition Metal Oxides/Chalcogenides for Electrochemical Oxygen Reduction into Hydrogen Peroxides. Acta Physico-Chimica Sinica, 2024, 40(12): 2407005-. doi: 10.3866/PKU.WHXB202407005
17. [17]
  Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010
18. [18]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . 基于高离子迁移动力学的取向ZnQ分子筛保护层实现高稳定水系锌金属负极的构筑. Acta Physico-Chimica Sinica, 2025, 41(1): 2309003-. doi: 10.3866/PKU.WHXB202309003
19. [19]
  Shiyang He , Dandan Chu , Zhixin Pang , Yuhang Du , Jiayi Wang , Yuhong Chen , Yumeng Su , Jianhua Qin , Xiangrong Pan , Zhan Zhou , Jingguo Li , Lufang Ma , Chaoliang Tan . 铂单原子功能化的二维Al-TCPP金属-有机框架纳米片用于增强光动力抗菌治疗. Acta Physico-Chimica Sinica, 2025, 41(5): 100046-. doi: 10.1016/j.actphy.2025.100046
20. [20]
  Zhiyuan TONG , Ziyuan LI , Ke ZHANG . Three-dimensional porous collector based on Cu-Li_6.4La₃Zr_1.4Ta_0.6O₁₂ composite layer for the construction of stable lithium metal anode. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 499-508. doi: 10.11862/CJIC.20240238

Get Citation

PDF

XML

Metrics

PDF Downloads(861)
Abstract views(2392)
HTML views(8)

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