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 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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Sociedad Chilena de Química
2014
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oai:scielo:S0717-970720140004000252015-01-09THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENELÜ,RENQINGLIN,JINZHAO,XIN Cu-Based Ionic Liquid Interaction C3H8/C3H6 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].info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.59 n.4 20142014-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400025en10.4067/S0717-97072014000400025 |
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LÜ,RENQING LIN,JIN ZHAO,XIN |
| spellingShingle |
LÜ,RENQING LIN,JIN ZHAO,XIN THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE |
| author_facet |
LÜ,RENQING LIN,JIN ZHAO,XIN |
| author_sort |
LÜ,RENQING |
| title |
THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE |
| title_short |
THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE |
| title_full |
THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE |
| title_fullStr |
THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE |
| title_full_unstemmed |
THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE |
| title_sort |
theoretical study on interactions between cu-based ionic liquid and propane/propylene |
| description |
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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Sociedad Chilena de Química |
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2014 |
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http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400025 |
| work_keys_str_mv |
AT lurenqing theoreticalstudyoninteractionsbetweencubasedionicliquidandpropanepropylene AT linjin theoreticalstudyoninteractionsbetweencubasedionicliquidandpropanepropylene AT zhaoxin theoreticalstudyoninteractionsbetweencubasedionicliquidandpropanepropylene |
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