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)

  • 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.
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    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

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