Journal ArticleDOI
Thermal properties of protic ionic liquids derivatives triethanolamine-based salts of mineral and organic acids
TLDR
In this paper, the phase behavior of twenty-one synthesized salts of triethanolammonium(tris (2-hydroethyl) ammonium) has been studied by the methods of differential scanning calorimetry (DSC) and thermogravimetric analysis (TG).Abstract:
Phase behavior of twenty-one synthesized salts of triethanolammonium(tris (2-hydroethyl)ammonium) has been studied by the methods of differential scanning calorimetry (DSC) and thermogravimetric analysis (TG). It has been established that 18 of them are protic ionic liquids (PILs) with Tm 100 °C. The PILs have been divided into three groups according to their phase behavior in the DSC experiment. The phase behavior of each of the studied ionic liquids has been analyzed. Multiple regression has been obtained between the ionic liquids characteristics (such as melting, glass transition and decomposition temperatures) determined experimentally and the properties of the anions of the acids forming the PILs calculated by the quantum chemistry methods. It has been shown that there is a linear compensation effect between the changes in the entropy and enthalpy caused by triethanolammonium salts melting.read more
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
The physicochemical properties and structure of alkylammonium protic ionic liquids of RnH4-nNX (n = 1–3) family. A mini–review
TL;DR: In this paper, a series of alkylammonium-based PILs with the general formula R4NH4-n (n = 1-3, r = 1−3, R = Me, Et, Pr, Bu) were considered and the experimental data such as thermal properties (decomposition, melting, and glass transition temperatures), electric conductivity, viscosity, etc.
Journal ArticleDOI
Beware of proper validation of models for ionic Liquids
TL;DR: The Transformer Convolutional Neural Network, which was based on the representation of molecules as text (SMILES), proposed a model with significantly higher prediction accuracy as compared to those developed using descriptors that were used in the previous studies.
Journal ArticleDOI
Alkylimidazolium Protic Ionic Liquids: Structural Features and Physicochemical Properties
TL;DR: In this paper , the effects of the anion nature and the alkyl radical length in the cation structure on the above properties were analyzed for a series of protic ionic liquids (PILs) with imidazolium and alkylimidazilium (1R3HIm, R=methyl, ethyl, propyl, and butyl) cations.
References
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Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
A. D. McLean,G. S. Chandler +1 more
TL;DR: In this article, the contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and ( 12,9) sets for the neutral second row atoms, Z=11-18, and for the negative ions P−, S−, and Cl−.
Book
Ionic Liquids in Synthesis
Peter Wasserscheid,Tom Welton +1 more
TL;DR: The early years of Ionic liquid production were covered in this article, where a new generation of soluble supports for Supported Organic Synthesis (SPOS) was proposed. But this support was not applied to the task-specific Ionic liquids.
Journal ArticleDOI
Thermophysical Properties of Imidazolium-Based Ionic Liquids
Christopher P. Fredlake,Jacob M. Crosthwaite,Daniel G. Hert,and Sudhir N. V. K. Aki,Joan F. Brennecke +4 more
TL;DR: In this paper, the authors present density as a function of temperature, melting temperatures, glass transition temperatures, decomposition temperatures, and heat capacities for 13 ionic liquids, including 1-butyl-3-methylimidazolium trifluoromethanesulfonate.