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]
1. [1]
  Dong Xiang , Kunzhen Li , Kanghua Miao , Ran Long , Yujie Xiong , Xiongwu Kang . Amine-Functionalized Copper Catalysts: Hydrogen Bonding Mediated Electrochemical CO₂ Reduction to C₂ Products and Superior Rechargeable Zn-CO₂ Battery Performance. Acta Physico-Chimica Sinica, 2024, 40(8): 2308027-0. doi: 10.3866/PKU.WHXB202308027
2. [2]
  Zhengjie Miao , Chuanqiang Zhou , Yuanyuan Ren , Xiangping Xu , Ju Xie , Jie Han . Hierarchical chiral nanoribbons of achiral oligoaniline: temperature induced helicity inversion and enantioselective crystallization application. Acta Physico-Chimica Sinica, 2026, 42(10): 100256-0. doi: 10.1016/j.actphy.2026.100256
3. [3]
  Ke QIAO , Yanlin LI , Shengli HUANG , Guoyu YANG . Advancements in asymmetric catalysis employing chiral iridium (ruthenium) complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2091-2104. doi: 10.11862/CJIC.20240265
4. [4]
  Gang Ma , Siyu Jin , Bo Zheng , Lingyan Gao . Bound Water: Intelligent Regulation from Biological Hydrogen-Bond Networks to Artificial Materials. University Chemistry, 2026, 41(4): 275-279. doi: 10.12461/PKU.DXHX202504088
5. [5]
  Xuefei Zhao , Xuhong Hu , Zhenhua Jia . 理论与计算化学在傅-克烷基化反应教学中的应用. University Chemistry, 2025, 40(8): 360-367. doi: 10.12461/PKU.DXHX202410008
6. [6]
  Ping Che , Mingwen Wang . Exploration of Hybrid Orbital Theory Teaching Based on the “FiveQuestion” Model. University Chemistry, 2026, 41(2): 119-122. doi: 10.12461/PKU.DXHX202503063
7. [7]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
8. [8]
  Yuanyuan Ping , Wangqing Kong . 光催化碳氢键官能团化合成1-苯基-1,2-乙二醇. University Chemistry, 2025, 40(6): 238-247. doi: 10.12461/PKU.DXHX202408092
9. [9]
  Qianwen Han , Tenglong Zhu , Qiuqiu Lü , Mahong Yu , Qin Zhong . Performance and Electrochemical Asymmetry Optimization of Hydrogen Electrode Supported Reversible Solid Oxide Cell. Acta Physico-Chimica Sinica, 2025, 41(1): 100005-0. doi: 10.3866/PKU.WHXB202309037
10. [10]
  Ziquan Wang , Zhujie Liang , Xing Liu , Yihuang Lin , Jiangluo Liu , Zengye Chen , Libo Deng . Maximizing the phosphate adsorption capacity of layered double hydroxides in asymmetric electrochemical deionization systems. Acta Physico-Chimica Sinica, 2026, 42(10): 100330-0. doi: 10.1016/j.actphy.2026.100330
11. [11]
  Hui Li , Jia Nie , Zhongyuan Lü , Hujun Qian , Youliang Zhu , Fuquan Bai , Zexing Qu , Ronglin Zhong . Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative. University Chemistry, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007
12. [12]
  Junyang FENG , Xiaoli HAN , Yongjie SONG , Gang LI . Proton conduction and fluorescence properties of an ionic hydrogen-bonded organic framework constructed from dibromophthalic acid. Chinese Journal of Inorganic Chemistry, 2026, 42(4): 693-702. doi: 10.11862/CJIC.20250350
13. [13]
  Ke Liu , Qi Gao , Haifeng Li , Lipeng Diao , Xuegang Chen , Daohao Li , Guanglei Wu . Hydrogen-bonding intermolecular interaction between graphene oxide and polytetrafluoroethylene enhanced creep resistance. Acta Physico-Chimica Sinica, 2026, 42(8): 100315-0. doi: 10.1016/j.actphy.2026.100315
14. [14]
  Ying Zhu , Dongliang Tian , Ting Wang , Mingjie Liu . Integrating fundamentals, frontiers, and applications in basic chemistry education: a case study on hydrogen bond structures for cultivating top science and engineering talent. University Chemistry, 2026, 41(6): 35-39. doi: 10.12461/PKU.DXHX202509074
15. [15]
  Wenliang Wang , Weina Wang , Tian Sheng , Nan Wei , Sufan Wang , Tao Zhou . 过渡金属/氧化物催化CO₂加H₂还原生成甲醇的甲酸盐与甲酰基路径的前线轨道对称性分析. University Chemistry, 2026, 41(9): 405-411. doi: 10.12461/PKU.DXHX202508059
16. [16]
  Qing ZHANG , Kexin ZHOU , Yanjun GUO , Guangjun CHEN , Bai HE , Bo YU , Songshan JIANG , Guoyuan YUAN , Huidong QIU . Preparation, functional modification, and applications of Fe₃O₄ nanoparticles. Chinese Journal of Inorganic Chemistry, 2026, 42(7): 1383-1411. doi: 10.11862/CJIC.20250344
17. [17]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
18. [18]
  Dongdong Yao , JunweiGu , Yi Yan , Junliang Zhang , Yaping Zheng . Teaching Phase Separation Mechanism in Polymer Blends Using Process Representation Teaching Method: A Teaching Design for Challenging Theoretical Concepts in “Polymer Structure and Properties” Course. University Chemistry, 2025, 40(4): 131-137. doi: 10.12461/PKU.DXHX202408125
19. [19]
  Yuxin CHEN , Yanni LING , Yuqing YAO , Keyi WANG , Linna LI , Xin ZHANG , Qin WANG , Hongdao LI , Wenmin WANG . Construction, structures, and interaction with DNA of two Sm^Ⅲ₄ complexes. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1141-1150. doi: 10.11862/CJIC.20240258
20. [20]
  Chengyan XU , Jiangnan YU , Yu LI , Xizhen PAN , Yinlin HOU , Wenmin WANG . Synthesis, structure, and bioactivity of a Ho₄ complex bridged by azide group. Chinese Journal of Inorganic Chemistry, 2026, 42(7): 1453-1462. doi: 10.11862/CJIC.20260033

Get Citation

PDF

XML

Metrics

PDF Downloads(1287)
Abstract views(3681)
HTML views(99)

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