Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (04): 377-384.DOI: 10.6023/A1107122 Previous Articles     Next Articles

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OCS, CO2, N2O 与烯、炔烃之间π…π 作用的电子密度拓扑研究

郝静, 孟令鹏, 孙政, 郑世钧, 曾艳丽   

  1. 河北师范大学化学与材料科学学院 计算量子化学研究所 石家庄 050016
  • 投稿日期:2011-07-12 修回日期:2011-10-17 发布日期:2011-11-14
  • 通讯作者: 曾艳丽
  • 基金资助:

    国家自然科学基金(Nos. 20801017, 20973053, 21073051)、河北省自然科学基金(Nos. B2010000371, B2011205058)、河北省教育厅基金(No. ZD2010126) 资助项目

Topological Studies on the π…π Interactions between OCS, CO2, N2O and Hydrocarbon

Hao Jing, Meng Lingpeng, Sun Zheng, Zheng Shijun, Zeng Yanli   

  1. Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016
  • Received:2011-07-12 Revised:2011-10-17 Published:2011-11-14
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Nos. 20801017, 20973053, 21073051), the Natural Science Foundation of Hebei Province (Nos. B2010000371, B2011205058), the Education Department Foundation of Hebei Province (No. ZD2010126)

The parallel-shaped complexes OCS … hydrocarbon, CO2 … hydrocarbon, and N2O … hydrocarbon (hydrocarbon = ethylene, acetylene, dimethylacetylene) were investigated at the MP2/aug-cc-pVDZ level. The interaction energies are along the sequence of B…C2H4 < B…C2H2 < B… C4H6 (B=OCS, CO2, N2O), and the interaction distances are in sequence of B…C2H4>B…C2H2>B… C4H6 (B=OCS, CO2, N2O). The π…π interactions were investigated by using the topological analysis of electron density. The nature of interactions of the parallel-shaped complexes belongs to weak electrostatic interactions. The bond paths in the molecular graphs of π electron density and total electron density show the same orientation, indicating that the π…π interactions play an important role in these intermolecular interactions. NBO analyses showed that charge transfers were observed from C2H4, C2H2, C4H6 to OCS, CO2, N2O, and the amount of charge transfer are in sequence of B…C2H4 < B…C2H2 < B…C4H6 (B=OCS, CO2, N2O), which exactly match the order of the interaction energies.

Key words: intermolecular interaction, the parallel-shaped geometry, topological analysis of electron density, π…&pi, interaction, natural bond orbital (NBO)