Citation: LIU Hong, CHEN Yan-Qin, YANG Yu-Qiong. Inverse Hydrogen Bond between Silicane and AB-Type[J]. Acta Physico-Chimica Sinica, ;2010, 26(08): 2286-2291. doi: 10.3866/PKU.WHXB20100811 shu

Inverse Hydrogen Bond between Silicane and AB-Type

1.
Department of Chemistry, Bijie University, Bijie 551700, Guizhou Province, P. R. China

Received Date: 25 January 2010
Available Online: 11 June 2010
Fund Project: 贵州省教育厅自然科学研究基金(2008075) (2008075)毕节学院科学研究基金(20082006)资助项目 (20082006)

Intermolecular complexes of silicane with AB-type interhalogen compounds (ClF, BrF, IF, ICl, IBr, BrCl) were examined using ab initio calculations performed at the second-order MΦller-Plesset perturbation approximation with the 6-311++G(3d,3p) basis set. Frequency calculations were also run using the same level of theory. Inverse hydrogen bonds were formed in the complexes of silicane with AB-type interhalogen compounds as determined by the geometrical criteria and the natural bond orbital (NBO) net charge transfer number as well as the molecular graphs. The calculated binding energies of the complexes using MP2/6-311++G(3d,3p) methods and corrected by the basis-set superposition error (BSSE) were -5.113 to -9.468 kJ·mol^-1. Decomposition of the interaction energies was carried out using symmetry adapted perturbation theory (SAPT). The results indicate that the contribution of the induction energy to the total attractive energy ranges from 55.0% to 72.2%, which are the primary contribution to the total attractive energy. The contribution of electrostatic energy and dispersion energy to the total attractive energy are less than 25.0%.
- Inverse hydrogen bond,
- Symmetry adapted perturbation theory,
- Silicane,
- Interhalogen compound
1. [1]
  
  [1]. Jeffrey, G. A. An introduction to hydrogen bonding. Oxford: Oxford University Press, 1997
2. [2]
  [2]. Jeffrey, G. A.; Saenger, W. Hydrogen bonding in biological structures. Berlin: Springer-Verlag, 1991
3. [3]
  [3]. Desiraju, G. R. Crystal engineering. New York: Elsevier, 1989
4. [4]
  [4]. Curtiss, L. A.; Blander, M. Chem. Rev., 1988, 88: 827
5. [5]
  [5]. Custelcean, R.; Jackson, J. E. Chem. Rev., 2001, 101: 1963
6. [6]
  [6]. Klooster, W. T.; Koetzle, T. F.; Crabtree, R. H. J. Am. Chem. Soc., 1999, 121: 6337
7. [7]
  [7]. Desiraju, G. R.; Steiner, T. The weak hydrogen bond in structural chemistry and biology. New York: Oxford University Press, 1999
8. [8]
  [8]. Grabowski, S. J.; Sokalski, W. A.; Leszczynski, J. J. Phys. Chem. A, 2004, 108: 5823
9. [9]
  [9]. Zhu, W. L.; Puah, C. M.; Tan, X. J.; Jiang, H. L.; Chen, K. X. J. Phys. Chem. A, 2001, 105: 426
10. [10]
  [10]. Liu, H.; Chen, Y. Q. Acta Phys. -Chim. Sin., 2007, 23: 1974 [刘红, 陈燕芹. 物理化学学报, 2007, 23: 1974]
11. [11]
  [11]. Liu, H.; Chen, Y. Q.; Wang, Y. B. Acta Chim. Sin., 2008, 66: 301[刘红, 陈燕芹, 王一波. 化学学报, 2008, 66: 301]
12. [12]
  [12]. Kulkarni, S. A.; Srivastava, A. K. J. Phys. Chem. A, 1999, 103, 2836
13. [13]
  [13]. Liu, H.; Chen, Y. Q.; Yang, Y. Q.; Chen, J. Computers and Applied Chemistry, 2008, 25:1405. [刘红, 陈燕芹, 杨玉琼, 陈健. 计算机与应用化学, 2008, 25: 1405]
14. [14]
  [14]. Rozas, I.; Alkorta, I.; Elguero, J. J. Phys. Chem. A, 1997, 101: 4236
15. [15]
  [15]. Li, W. K.; Zhou, G. D.; Mak, T. C. Advanced structural inorganic chemistry. New York: Oxford University Press, 2008: 415
16. [16]
  [16]. Blanco, F.; Solimannejad, M.; Alkorta, I. Theoretical Chemistry Accounts, 2008, 121: 3
17. [17]
  [17]. Alkorta, I.; Rozas, I.; Elguero, J. J. Phys. Chem. A, 2001, 105: 743
18. [18]
  [18]. Alkorta, I.; Rozas, I.; Elguero, J. International Journal of Quantum Chemistry, 2002, 86: 122
19. [19]
  [19]. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 98. Revision A.01. Pittsburgh, PA: Gaussian Inc., 1998
20. [20]
  [20]. Biegler-Konig, F. AIM2000. Bielefeld, Germany: University of Applied Sciences, 2000
21. [21]
  [21]. Szalweicz, K.; Bukowski, R.; Cencek, W.; et al. SAPT2002: an ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies. University of Delaware and University of Warsaw. http://www.physics.udel.edu/～szalewic/SAPT/SAPT.html
22. [22]
  [22]. Bader, R. F. W. Atoms in molecules: a quantum theory. Oxford: Oxford Unversity Press, 1990
23. [23]
  [23]. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev., 1988, 88: 899
24. [24]
  [24]. Wu, Y.; Feng, L.; Zhang, X. D. Acta Phys. -Chim. Sin., 2008, 24:653. [吴阳, 冯璐, 张向东. 物理化学学报, 2008, 24: 653]
25. [25]
  [25]. Liang, X.; Wang, Y. B. Acta Chim. Sin., 2008, 66: 1385 [梁雪, 王一波. 化学学报, 2008, 66: 1385]
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