Amination of Five Families of Room-Temperature Ionic Liquids: Computational Thermodynamics and Vibrational Spectroscopy

Chaban, Vitaly V.; Andreeva, Nadezhda A.

doi:10.1021/acs.jced.6b00111

Cited by 11 publications

(11 citation statements)

References 40 publications

(44 reference statements)

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“…Regarding the case of helicene, three experiments were carried out involving: (a) the addition of all the torsions involving atoms C (15) , C (20) , C (21) , C (24) , C (25) , and C (26) with the C (9) −C (14) bond acting as pivot; (b) addition of all angles involving atoms C (15) , C (20) , C (21) , C (24) , C (25) , and C (26) , with atom C (9) functioning as apex; and c) addition of the interatomic distances (pseudobonds): 26) , and C (21) •••C (25) . In all cases, the description of the vibrational mode at 48.8 cm −1 remained essentially unchanged.…”

Section: Comparison Between Ped and Vmardmentioning

confidence: 99%

“…Indeed, vibrational spectroscopic techniques, such as Fourier transform infrared (FTIR) and Raman spectroscopy permeate the chemical literature, providing valuable insights for the elucidation of molecular structures, , the organization of molecular clusters, − the role on interion interactions in ionic liquids, , as well as insights on the organization of novel nanostructured materials. − In latter years, theoretical predictions became essential tools, aiding in the interpretation of IR and Raman spectra . In addition to the aforementioned applications, theoretical predictions are a valuable aid in identifying the product of chemical reactions out of several possible outcomes, − and also allow the calculation of the thermodynamic and kinetic parameters of these reactions. − …”

Section: Introductionmentioning

confidence: 99%

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Improving Vibrational Mode Interpretation Using Bayesian Regression

Teixeira

Cordeiro

2018

J. Chem. Theory Comput.

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To streamline the interpretation of vibrational spectra, this work introduces the use of Bayesian linear regression with automatic relevance determination as a viable approach to decompose the atomic motions along any vibrational mode as a weighted combination of displacements along chemically meaningful internal coordinates. This novel approach denominated vibrational mode automatic relevance determination (VMARD) is presented and compared with the well-established potential energy decomposition (PED) scheme. Good agreement is generally attained between the two methods. VMARD returns a decomposition of the atomic displacement using only a small number of internal coordinates, thus aiding the interpretation of the vibrational spectra. Moreover, the results show that the VMARD descriptions are resilient toward the addition of additional internal coordinates, achieving a concise description of the vibrational modes despite the use of redundant internal coordinates. Potential applications of VMARD involving the gathering of physical insights on the atomic motions along the reaction coordinate at transition state structures, as well as the improvement of theoretically predicted vibrational frequencies, are also presented under a proof-ofconcept perspective.

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Section: Comparison Between Ped and Vmardmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Improving Vibrational Mode Interpretation Using Bayesian Regression

Teixeira

Cordeiro

2018

J. Chem. Theory Comput.

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“…Among them, DEEDAH formate has the best absorption effect on CO 2 , with an absorption capacity of 0.47 mol CO 2 /mol ILs [31]. Chaban further studied the thermodynamic properties of five amino-functionalized ionic liquids (imidazoles, pyridines, morpholines, pyrrolines, and pyrazolines) and compared the absorption effect of CO 2 by different amination sites [32].…”

Section: Introductionmentioning

confidence: 99%

Simulation of CO2 Capture Process in Flue Gas from Oxy-Fuel Combustion Plant and Effects of Properties of Absorbent

Huang

et al. 2022

Separations

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Oxy-fuel combustion technology is an effective way to reduce CO2 emissions. An ionic liquid [emim][Tf2N] was used to capture the CO2 in flue gas from oxy-fuel combustion plant. The process of the CO2 capture was simulated using Aspen Plus. The results show that when the liquid–gas ratio is 1.55, the volume fraction of CO2 in the exhaust gas is controlled to about 2%. When the desorption pressure is 0.01 MPa, desorption efficiency is 98.2%. Additionally, based on the designability of ionic liquids, a hypothesis on the physical properties of ionic liquids is proposed to evaluate their influence on the absorption process and heat exchanger design. The process evaluation results show that an ionic liquid having a large density, a large thermal conductivity, and a high heat capacity at constant pressure is advantageous. This paper shows that from capture energy consumption and lean circulation, oxy-fuel combustion is a more economical method. Furthermore, it provides a feasible path for the treatment of CO2 in the waste gas of oxy-fuel combustion. Meanwhile, Aspen simulation helps speed up the application of ionic liquids and oxy-fuel combustion. Process evaluation helps in equipment design and selection.

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“…Room-temperature ionic liquids (ILs) have recently received considerable attention because of their unique physicochemical properties. Most ILs are chemically stable, noncombustible, and poorly volatile. − A wide liquid temperature range is useful for versatile solvation applications, and the ability to efficiently dissolve both polar and nonpolar compounds fosters development of IL-based reaction media and separation setups . The advantages of ILs lie in the tailorability of the anion or cation, which can cause changes in properties and functions of the resulting compound .…”

Section: Introductionmentioning

confidence: 99%

“…1−3 A wide liquid temperature range is useful for versatile solvation applications, and the ability to efficiently dissolve both polar and nonpolar compounds fosters development of IL-based reaction media and separation setups. 4 The advantages of ILs lie in the tailorability of the anion or cation, which can cause changes in properties and functions of the resulting compound. 5 For example, introduction of ester groups to the alkyl side chain of imidazolium cations can improve the biodegradability of the resulting IL.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Calculation of the Thermodynamic Properties of 20 Amino Acid Ionic Liquids

Nie

et al. 2018

J. Phys. Chem. B

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The thermodynamic properties of gas-phase amino acid ionic liquids (AAILs) containing 20 amino acids ([AA]−) and 1-ethyl-3-methylimidazolium ([Emim]+) are studied using a combination of the ab initio method, molecular dynamics simulations, Born–Haber (BH) cycle analysis, and isodesmic reactions. The M06-2X/TZVP method is used to explore the structure and dissociation enthalpies of [Emim][AA] by considering dispersion interaction, and the MP2/Aug-cc-pVTZ method is used to correct these enthalpies. The vaporization enthalpies of all 20 AAILs are calculated by molecular dynamics simulations, and the gas-phase formation enthalpies (Δf H) of the 20 [AA]− anions and [Emim]+ cation are calculated by the density functional theory/M06-2X method and isodesmic reaction approaches. To obtain the Δf H of the AAILs, interconnections in the corresponding BH cycles are evaluated. A systematic study of the 20 [Emim][AA] ion pairs provides some initial factors contributing to the thermodynamic properties of AAILs: including length of the alkyl chain, interatomic electronic effects, steric repulsion from the cyclic group, and H-bonds formed by functional groups. Generally speaking, the results of this work provide insights into the structure–property relationships of not only ILs but also any ionic or molecular substance.

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Amination of Five Families of Room-Temperature Ionic Liquids: Computational Thermodynamics and Vibrational Spectroscopy

Cited by 11 publications

References 40 publications

Improving Vibrational Mode Interpretation Using Bayesian Regression

Improving Vibrational Mode Interpretation Using Bayesian Regression

Simulation of CO2 Capture Process in Flue Gas from Oxy-Fuel Combustion Plant and Effects of Properties of Absorbent

Theoretical Calculation of the Thermodynamic Properties of 20 Amino Acid Ionic Liquids

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