Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies

In this work, new protic ionic liquids (PILs) based on 1-methylimidazolium/1-propanenitrileimidazolium cations with hydrogen sulfate, methanesulfonate, trifluoromethanesulfonate, para-toluenesulfonate, trifluoroacetate, and acetate anions were synthesized. The structures and purity of the products w...

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Main Authors: Khan, A.S., Man, Z., Bustam, M.A., Gonfa, G., Chong, F.K., Ullah, Z., Nasrullah, A., Sarwono, A., Ahmad, P., Muhammad, N.
Format: Article
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.19311 /
Published: American Chemical Society 2017
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85031326692&doi=10.1021%2facs.jced.6b00450&partnerID=40&md5=d884fd2414fa55973a399a969919191f
http://eprints.utp.edu.my/19311/
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spelling utp-eprints.193112018-05-03T02:12:06Z Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies Khan, A.S. Man, Z. Bustam, M.A. Gonfa, G. Chong, F.K. Ullah, Z. Nasrullah, A. Sarwono, A. Ahmad, P. Muhammad, N. In this work, new protic ionic liquids (PILs) based on 1-methylimidazolium/1-propanenitrileimidazolium cations with hydrogen sulfate, methanesulfonate, trifluoromethanesulfonate, para-toluenesulfonate, trifluoroacetate, and acetate anions were synthesized. The structures and purity of the products were confirmed by using 1H and 13C NMR and CHNS elemental analysis. The effect of structural variations on the thermophysical properties, namely, refractive index, density, and viscosity, was evaluated in a wide temperature range. The viscosity and density values were measured within the temperature range of 293.15-373.15 K. The density values were used further to calculate more properties like thermal expansion coefficient, molecular volume, standard entropy, and the lattice energy. Moreover, the experimental values of viscosity were used for the calculation of activation energy. Refractive indices were measured within the temperature range of 293.15-323.15 K, and these values were also used in the calculation of electronic polarizability. Acid numbers of the prepared PILs were measured and correlated with their structure moiety. In addition, the density functional theory (DFT) calculations were performed to get a deeper insight into the effect of structural variations of the ion pairs on their physical properties. © 2017 American Chemical Society. American Chemical Society 2017 Article PeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85031326692&doi=10.1021%2facs.jced.6b00450&partnerID=40&md5=d884fd2414fa55973a399a969919191f Khan, A.S. and Man, Z. and Bustam, M.A. and Gonfa, G. and Chong, F.K. and Ullah, Z. and Nasrullah, A. and Sarwono, A. and Ahmad, P. and Muhammad, N. (2017) Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies. Journal of Chemical and Engineering Data, 62 (10). pp. 2993-3003. http://eprints.utp.edu.my/19311/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description In this work, new protic ionic liquids (PILs) based on 1-methylimidazolium/1-propanenitrileimidazolium cations with hydrogen sulfate, methanesulfonate, trifluoromethanesulfonate, para-toluenesulfonate, trifluoroacetate, and acetate anions were synthesized. The structures and purity of the products were confirmed by using 1H and 13C NMR and CHNS elemental analysis. The effect of structural variations on the thermophysical properties, namely, refractive index, density, and viscosity, was evaluated in a wide temperature range. The viscosity and density values were measured within the temperature range of 293.15-373.15 K. The density values were used further to calculate more properties like thermal expansion coefficient, molecular volume, standard entropy, and the lattice energy. Moreover, the experimental values of viscosity were used for the calculation of activation energy. Refractive indices were measured within the temperature range of 293.15-323.15 K, and these values were also used in the calculation of electronic polarizability. Acid numbers of the prepared PILs were measured and correlated with their structure moiety. In addition, the density functional theory (DFT) calculations were performed to get a deeper insight into the effect of structural variations of the ion pairs on their physical properties. © 2017 American Chemical Society.
format Article
author Khan, A.S.
Man, Z.
Bustam, M.A.
Gonfa, G.
Chong, F.K.
Ullah, Z.
Nasrullah, A.
Sarwono, A.
Ahmad, P.
Muhammad, N.
spellingShingle Khan, A.S.
Man, Z.
Bustam, M.A.
Gonfa, G.
Chong, F.K.
Ullah, Z.
Nasrullah, A.
Sarwono, A.
Ahmad, P.
Muhammad, N.
Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
author_sort Khan, A.S.
title Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
title_short Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
title_full Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
title_fullStr Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
title_full_unstemmed Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
title_sort effect of structural variations on the thermophysical properties of protic ionic liquids: insights from experimental and computational studies
publisher American Chemical Society
publishDate 2017
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85031326692&doi=10.1021%2facs.jced.6b00450&partnerID=40&md5=d884fd2414fa55973a399a969919191f
http://eprints.utp.edu.my/19311/
_version_ 1741196186743734272
score 11.62408

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