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Acta Chimica Sinica >

2012 , Vol. 70 >Issue 04: 377 - 384

DOI: https://doi.org/10.6023/A1107122

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

  • Hao Jing ,
  • Meng Lingpeng ,
  • Sun Zheng ,
  • Zheng Shijun ,
  • Zeng Yanli
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  • Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016

Received date: 2011-07-12

  Revised date: 2011-10-17

  Online 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)

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Abstract

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)

Cite this article

Hao Jing , Meng Lingpeng , Sun Zheng , Zheng Shijun , Zeng Yanli . Topological Studies on the π…π Interactions between OCS, CO2, N2O and Hydrocarbon[J]. Acta Chimica Sinica, 2012 , 70(04) : 377 -384 . DOI: 10.6023/A1107122

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