Nghiên cứu vai trò của các tương tác trong việc làm bền các phức giữa CO2 với C2H3X (X = H, F, Cl, Br)

Nguyễn Tiến Trung, Phạm Ngọc Khánh, Ngô Thị Thanh Phương, Nguyễn Lê Tuấn, Phạm Vũ Nhật, Trần Thành Huế, Nguyễn Thị Thu Trang
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Authors

  • Nguyễn Tiến Trung
  • Phạm Ngọc Khánh
  • Ngô Thị Thanh Phương
  • Nguyễn Lê Tuấn
  • Phạm Vũ Nhật
  • Trần Thành Huế
  • Nguyễn Thị Thu Trang

DOI:

https://doi.org/10.15625/0866-7144.2015-0080

Keywords:

Solubility, carbon dioxide, Lewis acid-base interaction, π∙∙∙π interaction

Abstract

The interactions of ethylene and its monohalogen–substituted derivatives with CO2 were investigated. Interaction energies of 16 stable complexes obtained range from -1.13 to -5.57 kJ.mol-1 at the CCSD(T)/aug-cc-pVDZ//MP2/aug-cc-pVDZ level. The stability of the C2H4∙∙∙ CO2 complex is determined by the π∙∙∙π interaction which is due to electron density transfer from MO-π(C=C) to MO‑π*(C=O) dominating the transition from MO-π(C=O) to MO-π*(C=C). Remarkably, contribution of the π∙∙∙π interaction to strength of complex of CO2-philic compounds and CO2 has been revealed for the first time. Substitution of an H atom by a halogen in C2H4 makes CO2∙∙∙C2H3X (X = F, Cl, Br) slightly more stable than CO2∙∙∙C2H4, and all the halogenated derivatives have equivalent stability. The strength of CO2∙∙∙C2H3X which is contributed by Lewis acid-base interaction, attractive electrostatic interaction and hydrogen bond, is different from the case of CO2∙∙∙C2H4. The obtained results also show that, upon complexation, a contraction of C-H bond length involved in hydrogen bond and an increase in its stretching frequency are affected by shape of the complex beside predominant dependence on polarity of C-H bond in isolated monomer.

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Published

28-02-2015

How to Cite

Trung, N. T., Khánh, P. N., Thanh Phương, N. T., Tuấn, N. L., Nhật, P. V., Huế, T. T., & Thu Trang, N. T. (2015). Nghiên cứu vai trò của các tương tác trong việc làm bền các phức giữa CO2 với C2H3X (X = H, F, Cl, Br). Vietnam Journal of Chemistry, 53(1), 17–22. https://doi.org/10.15625/0866-7144.2015-0080

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Articles