Carbon dioxide capture by amino-functionalized ionic liquids: DFT based theoretical analysis substantiated by FT-IR investigation

Cao, Bobo; Du, Jiuyao; Liu, Shuangyue; Zhu, Xiao; Sun, Xuejun; Sun, Haitao; Fu, Hui

doi:10.1039/c5ra23959a

Cited by 50 publications

(26 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…∇ 2 ρ(r) = λ 1 + λ 2 + λ 3 , where λ I is an eigenvalue of the Hessian matrix. 4 ] is about 284°C, with a heating rate of 10°C/min in ramped mode. This is 114°C lower than that of non-functionalized [BMMIM][BF 4 ] (T onset = 398°C) at the same heating rate of 10°C/min, indicating that the aminefunctionalized ILs are less stable than their nonfunctionalized counterparts.…”

Section: Methodsmentioning

confidence: 99%

“…TGA (TA Instruments, Q50-TG) was used to determine the short-and long-term thermal stability [30] 4 ] were averaged, and deviations were below 0.2 %. The weight scope of TG was 1 g with a mass precision ± 0.1 μg.…”

Section: Methodsmentioning

confidence: 99%

“…From 4 ] also indicate that all the decomposition products are volatile at relatively high temperatures.…”

Section: Rate Constant and Arrhenius Equation Of Thermal Decompositionmentioning

confidence: 95%

“…It can be seen that the thermal decomposition reaction is really a zero order kinetic reaction. 4 ] is a substitution nucleophilicity reaction. Cleavage of C8-N7 and C21-N4 by attack of the F atom in the anion favors an SN1 and an SN2 mechanism, respectively.…”

Section: Rate Constant and Arrhenius Equation Of Thermal Decompositionmentioning

confidence: 99%

“…ILs can be made task-specific for a certain applications [1], including use as solvents in chemical synthesis and catalysis [2][3][4][5][6][7][8] and separation technology [9,10], as electrolytes in electrochemical devices [11][12][13], and as lubricants or as heat-transfer fluids [14]. In addition, the huge range of possible combinations between cation and anion adds to the design flexability of ILs [15].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study

Zhou

Cao²,

Liu³

et al. 2016

J Mol Model

Self Cite

View full text Add to dashboard Cite

Since the thermal stabilities of ionic liquids (ILs) are of significance for their application, an amine-functionalized IL 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate [aEMMIM][BF4] was chosen to study thermal decomposition mechanisms via the methods of FT-IR, (1)H NMR, TGA, TGA-MS and density functional theory (DFT) calculations. Theoretical and experimental results indicated that amine-functionalization reduces the thermal stability of [aEMMIM][BF4] compared to its non-functionalized counterpart. Moreover, we found that [aEMMIM][BF4] follows a unimolecular nucleophilic substitution (SN1) decomposition (98.8 %), whereas the bimolecular nucleophilic substitution (SN2) decomposition (1.2 %) is unfavorable. The SN1 and SN2 reactions were fully optimized at B3LYP/6-311++G(d,p) level, and the energies of reactant (R), intermediates (IM), transition state (TS) and product (P) were obtained and analyzed by reaction mechanism. The energy of the intermediate is higher than that of the reactants by 18.92 kJ mol(-1), and the energy of the TS is higher than that of the IM by 155.23 kJ mol(-1). This result indicates that the IM are also more stable than the P2 product, thus the reaction is endothermic. The chemical nature of the covalent and hydrogen bonds was analyzed by vibrational modes analysis (VMA), nature bond orbital (NBO) and the theory of atoms in molecules (AIM). Graphical Abstract Proposed thermal decomposition of [aEMMIM][BF4] via unimolecular ( SN1) and bimolecular( SN2) nucleophilic substitution mechanisms. The electrostatic potential surface (ESP) of the transition state illustrates that hydrogen bonds are generated when [BF4](-) is close to [aEMMIM](+), and SN1 decomposition is much favorable than SN2 decomposition.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

“…From 4 ] also indicate that all the decomposition products are volatile at relatively high temperatures.…”

Section: Rate Constant and Arrhenius Equation Of Thermal Decompositionmentioning

confidence: 95%

Section: Rate Constant and Arrhenius Equation Of Thermal Decompositionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study

Zhou

Cao²,

Liu³

et al. 2016

J Mol Model

Self Cite

View full text Add to dashboard Cite

show abstract

Thermodynamic Analysis of Ionic Liquids for CO2 Capture, Regeneration and Conversion

Das

Ramkumar

Gardas

2021

Green Energy and Technology

View full text Add to dashboard Cite

The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study

2019

View full text Add to dashboard Cite

Carbon dioxide capture by amino-functionalized ionic liquids: DFT based theoretical analysis substantiated by FT-IR investigation

Abstract: Both computational and experimental studies show amino-functionalized ionic liquids, [aEMMIM][X] (X = F, Cl, Br, and I), can chemically capture CO2.

Cited by 50 publications

References 27 publications

Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study

Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study

Thermodynamic Analysis of Ionic Liquids for CO2 Capture, Regeneration and Conversion

The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study

Contact Info

Product

Resources

About