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:	LÜ,RENQING, LIN,JIN, ZHAO,XIN
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2014
Materias:	Cu-Based Ionic Liquid Interaction C3H8/C3H6
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400025
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spelling	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
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Cu-Based Ionic Liquid Interaction C3H8/C3H6
spellingShingle	Cu-Based Ionic Liquid Interaction C3H8/C3H6 LÜ,RENQING LIN,JIN ZHAO,XIN 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].
author	LÜ,RENQING LIN,JIN ZHAO,XIN
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
publisher	Sociedad Chilena de Química
publishDate	2014
url	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
_version_	1718445529252233216

THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE

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