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]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  Qianwen Han , Tenglong Zhu , Qiuqiu Lü , Mahong Yu , Qin Zhong . 氢电极支撑可逆固体氧化物电池性能及电化学不对称性优化. Acta Physico-Chimica Sinica, 2025, 41(1): 2309037-. doi: 10.3866/PKU.WHXB202309037
5. [5]
  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
6. [6]
  Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C₃N₄ nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
7. [7]
  Shiyi WANG , Chaolong CHEN , Xiangjian KONG , Lansun ZHENG , Lasheng LONG . Polynuclear lanthanide compound [Ce₄^ⅢCe₆^Ⅳ(μ₃-O)₄(μ₄-O)₄(acac)₁₄(CH₃O)₆]·2CH₃OH for the hydroboration of amides to amine. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 88-96. doi: 10.11862/CJIC.20240342
8. [8]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 100012-. doi: 10.3866/PKU.WHXB202309027
9. [9]
  Hong RAO , Yang HU , Yicong MA , Chunxin LÜ , Wei ZHONG , Lihua DU . Synthesis and in vitro anticancer activity of phenanthroline-functionalized nitrogen heterocyclic carbene homo- and heterobimetallic silver/gold complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2429-2437. doi: 10.11862/CJIC.20240275
10. [10]
  Endong YANG , Haoze TIAN , Ke ZHANG , Yongbing LOU . Efficient oxygen evolution reaction of CuCo₂O₄/NiFe-layered bimetallic hydroxide core-shell nanoflower sphere arrays. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 930-940. doi: 10.11862/CJIC.20230369
11. [11]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
12. [12]
  Lina Guo , Ruizhe Li , Chuang Sun , Xiaoli Luo , Yiqiu Shi , Hong Yuan , Shuxin Ouyang , Tierui Zhang . 层状双金属氢氧化物的层间阴离子对衍生的Ni-Al₂O₃催化剂光热催化CO₂甲烷化反应的影响. Acta Physico-Chimica Sinica, 2025, 41(1): 2309002-. doi: 10.3866/PKU.WHXB202309002
13. [13]
  Yinwu Su , Xuanwen Zheng , Jianghui Du , Boda Li , Tao Wang , Zhiyan Huang . Green Synthesis of 1,3-Dibromoacetone Using Halogen Exchange Method: Recommending a Basic Organic Synthesis Teaching Experiment. University Chemistry, 2024, 39(5): 307-314. doi: 10.3866/PKU.DXHX202311092
14. [14]
  Hong Lu , Yidie Zhai , Xingxing Cheng , Yujia Gao , Qing Wei , Hao Wei . Advancements and Expansions in the Proline-Catalyzed Asymmetric Aldol Reaction. University Chemistry, 2024, 39(5): 154-162. doi: 10.3866/PKU.DXHX202310074
15. [15]
  Guanghui SUI , Yanyan CHENG . Application of rice husk-based activated carbon-loaded MgO composite for symmetric supercapacitors. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 521-530. doi: 10.11862/CJIC.20240221
16. [16]
  Hua Hou , Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045
17. [17]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
18. [18]
  Hongsheng Tang , Yonghe Zhang , Dexiang Wang , Xiaohui Ning , Tianlong Zhang , Yan Li , Hua Li . A Wonderful Journey through the Kingdom of Hazardous Chemicals. University Chemistry, 2024, 39(9): 196-202. doi: 10.12461/PKU.DXHX202403098
19. [19]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(1287)
Abstract views(2928)
HTML views(27)

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