Elucidation of molecular interactions between a DBU based protic ionic liquid and organic solvents: thermophysical and computational studies

Singh, Dharmendra; Singh, Vickramjeet; Islam, Nasarul; Gardas, Ramesh L.

doi:10.1039/c5ra18843a

Cited by 21 publications

(4 citation statements)

References 70 publications

(100 reference statements)

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“…The density and speed of sound value also decreased as the alkyl chain length of the anion increased, which may be attributed to the fact that with increase in the nonpolar region more space is occupied leading to the decrease in density. A similar pattern was seen with different anionic alkyl chain length reported earlier by Gardas et al − …”

Section: Resultssupporting

confidence: 91%

Thermophysical Properties and Carbon Dioxide Absorption Studies of Guanidinium-Based Carboxylate Ionic Liquids

Ramkumar

Gardas

2019

J. Chem. Eng. Data

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In this work, five 1,1,3,3-tetramethylguanidine (TMG)-based ionic liquids (ILs) with [TMG] cations as well as monocarboxylic acid anionswhere n = 2, 3, 4, 5, and 6} were synthesized and characterized by 1 H NMR and 13 C NMR. CO 2 absorption capacity was studied for even number carboxylic acid anions [TMG][But], [TMG][Hex], and [TMG][Oct]. The maximum absorption capacity of CO 2 was observed for [TMG][Oct], which clearly indicated that the increase in chain length increases the absorption capacity. The physicochemical properties such as density (ρ), speed of sound (u), viscosity (η) and refractive index (n D ) were measured as a function of temperature over the range from 293.15 to 343.15 K at atmospheric pressure (0.1 MPa). The experimental density values were fitted with a second-order polynomial equation and correlated with the expected density proposed by the Gardas−Coutinho model. The thermodynamic properties, such as thermal expansion coefficient (α), isentropic compressibility (β s ), and free length theory (L f ) were calculated. The strength of ionic interaction between the ions was estimated by calculating lattice potential energy (U POT ) and standard entropy (S°) from experimental data. The experimental viscosity values were fitted by applying the Vogel−Fulcher− Tammann equation and correlated with an Arrhenius-type equation. Thermal decomposition temperatures (T d ) were investigated using TG analysis. The intermolecular interactions of the ILs have been analyzed with the experimental refractive index data at various temperatures, and the effects of carboxylate anion chain length and temperature on physicochemical properties were also investigated.

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Section: Resultssupporting

confidence: 91%

Thermophysical Properties and Carbon Dioxide Absorption Studies of Guanidinium-Based Carboxylate Ionic Liquids

Ramkumar

Gardas

2019

J. Chem. Eng. Data

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“…A similar drying procedure as that described above was followed. The synthesized ILs were characterized by 1 H NMR and 13 C NMR spectroscopy recorded on a Bruker AM 500 spectrometer and shown in the Supporting Information (Figure S1). 1…”

Section: Methodsmentioning

confidence: 99%

“…The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcb.7b07945. Plots of 1 H NMR and 13…”

Section: ■ Associated Contentmentioning

confidence: 99%

“…In addition, ILs exhibit excellent chemical and thermal stability and wide polarity and are recyclable. − They are broadly divided into protic (PILs) and aprotic (AILs) classes. Our group is also involved in synthesis of different types of PILs and APILs. − Despite having many useful properties (arising from the protic nature) and potential applicability, the literature on PILs is still scarce compared to their AIL counterparts. , PILs are formed by the transfer of proton from acid to base, and hence, they consist of proton-donor and -acceptor sites which are responsible for building extended three-dimensional hydrogen bond networks as in the case of water . In recent years, considerable progress in the structure–property relationships of ILs has been achieved with a better understanding of the intermolecular forces.…”

Section: Introductionmentioning

confidence: 99%

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Understanding Differential Interaction of Protic and Aprotic Ionic Liquids inside Molecular Confinement

et al. 2017

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Considering the contemporary interests of water-free reverse micelles (RMs) in the field of organic reaction medium and potential drug delivery carrier, we synthesized two different classes of ionic liquids (ILs), protic N-methyl-2-pyrrolidonium hexanoate, [NMP][Hex], and aprotic choline hexanoate, [Chl][Hex], and subsequently incorporated them in a mixture of polyoxyethylene (20) sorbitan monooleate (Tween-80) and cyclohexane. In order to understand the differential nature of interinterionic interaction of two ILs, we performed DFT calculations on pure ILs to correlate with experimental results. The formation of IL-in-oil RMs was confirmed from phase behavior and DLS studies. Interestingly, [NMP][Hex]-based systems showed a larger monophasic region and droplet size along with higher shear viscosity compared to [Chl][Hex]-based systems. Stronger interaction between [NMP] and Tween-80 due to their protic nature might be the driving force for such observations which supported the resonance stabilization energy [E] and charge population analysis by NBO calculation. Smaller E values along with lesser NBO charges on atoms involved in H-bonding in pure [NMP][Hex] than [Chl][Hex] corroborated with the experimental observations. This primary hypothesis was further confirmed from FTIR and time-resolved fluorescence studies. These systems showed efficient thermal stability. Taking all of the results together, we anticipate that these RMs could be used as efficient delivery systems and for nanomaterial synthesis.

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Investigation on thermodynamic properties and spectroscopic studies of binary mixtures of 1, 2, 4-trichlorobenzene with alkyl acetates (C1-C5) at T = (303.15 to 318.15) K

Raju

Ravikumar

Sivakumar

et al. 2021

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Elucidation of molecular interactions between a DBU based protic ionic liquid and organic solvents: thermophysical and computational studies

Abstract: Energy profile of 1,8-diazabicyclo[5.4.0]undec-7-en-8-ium trifluoroacetate [DBUTFA].

Cited by 21 publications

References 70 publications

Thermophysical Properties and Carbon Dioxide Absorption Studies of Guanidinium-Based Carboxylate Ionic Liquids

Thermophysical Properties and Carbon Dioxide Absorption Studies of Guanidinium-Based Carboxylate Ionic Liquids

Understanding Differential Interaction of Protic and Aprotic Ionic Liquids inside Molecular Confinement

Investigation on thermodynamic properties and spectroscopic studies of binary mixtures of 1, 2, 4-trichlorobenzene with alkyl acetates (C1-C5) at T = (303.15 to 318.15) K

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