Chem. J. Chinese Universities ›› 2020, Vol. 41 ›› Issue (9): 2046.doi: 10.7503/cjcu20200291

• Physical Chemistry • Previous Articles     Next Articles

Theoretical Study on the Nature and Cooperation of CH•••O and CH•••π Interactions in the Pillar[5]arene and n⁃Alkanes Complexes

SUN Tao, WANG Yibo()   

  1. College of Chemistry and Chemical Engineering, Guizhou Key Laboratory of High Performance Computational Chemistry, Guizhou University, Guiyang 550025, China
  • Received:2020-05-25 Online:2020-09-10 Published:2020-09-02
  • Contact: WANG Yibo
  • Supported by:
    Supported by the National Natural Science Foundation of China(21767005);the Science and Technology Plan Project of Guizhou Province, China(QianKeHe[2017]7261)


Using the calculation result of the binding energy of the CCSD(T)/CBS method as the standard, the CAM-B3LYP-D3BJ/def2-SVPD density functional theory(DFT) method was chosed to calculate the bin- ding energy of the MeP5…CnH2n+2(n=1—10, 12, 14, 16) complexes. The results show that there is a strong interaction between the host and guest, and the binding energy increases with the growth of the alkane carbon chain. The Gibbs free energy and enthalpy change are both less than zero at standard conditions(nominally 298.15 K, 101325 Pa), which indicating that the formation of the complexes is spontaneous, and the main driving force associated with is enthalpy. The nature and cooperation of the C―H…π and C―H…O interactions between alkanes and dimethoxypillar[5]arene(MeP5) were explored using the absolutely localized molecular orbitals energy decomposition analysis(ALMO-EDA) method, and found that the sum of the electrostatic and dispersion effects accounts for about 94% of the total attraction, and their contribution is similar, with polarization and charge transfer accounting for only 6%.

Key words: Pillar[5]arene, Alkanes, C―H…π, C―H…O, Nature of cooperative interaction

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