Theoretical study on interactions between cu-based ionic liquid and propane/propylene

• RENQING LÜ ^[1] ; JIN LIN ^[2] ; XIN ZHAO ^[2]
  1. [1] China University of Petroleum College of Science
  2. [2] China University of Petroleum College of Chemical Engineering
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 59, Nº. 4, 2014, págs. 2756-2760
• Idioma: inglés
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• Resumen

  • Density functional theory has been employed to investigate the interactions between copper(I) bis(trifluoromethylsulfonyl)imide (Cu[Tf2N]) and C3H8/C3H6. The calculations were based on the model of Cu[Tf2N], and performed at X3LYP/6-31++G** level. The calculated interaction energies indicated that the adsorption ability of Cu[Tf2N] for C3H8/C3H6 followed the order of C3H8 < C3H6. The noncovalent interactions in real space, based on the electron density and its derivatives, reveal the nature of interactions between Cu[Tf2N] and C3H8AC3H6. The natural bond orbital (NBO) analysis of the second-order perturbation energy has been performed to investigate the interaction mechanism of C3H8/C3H6 on ionic liquid Cu[Tf2N].