THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE
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 t...
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| Autores principales: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2014
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400025 |
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| Sumario: | 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]. |
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