What question did this study set out to answer?

To evaluate the solubility mechanisms and molecular-level interactions of pressurized carbon dioxide dissolved in 1-butyl-3-methyl-imidazolium-trifluoro acetate ionic liquid.

March 16, 2011The Journal of Physical Chemistry B

Solubility of CO2in 1-Butyl-3-methyl-imidazolium-trifluoro Acetate Ionic Liquid Studied by Raman Spectroscopy and DFT Investigations

View Full Paper

Ask AI

Bookmark

Authors

MCM. Isabel CabaçoUniversity of Lisbon MBM. BesnardCentre National de la Recherche Scientifique YDY. DantenCentre National de la Recherche Scientifique

Discussion

Member takes

Implication

Spectroscopic and computational analysis reveals high carbon dioxide absorption in Bmim-TFA ionic liquid via void filling and weak anion interaction, highlighting stable structural accommodation.

Key Points

To evaluate the solubility mechanisms and molecular-level interactions of pressurized carbon dioxide dissolved in 1-butyl-3-methyl-imidazolium-trifluoro acetate ionic liquid.
Acquired polarized and depolarized Raman spectra of pure Bmim TFA and mixtures with supercritical CO2 at 313 K across pressures from 0.1 MPa to 9 MPa.
Conducted band shape analysis on the TFA carboxylate stretch and the CO2 Fermi dyad to track structural perturbations.
Carried out B3LYP-DFT quantum chemical calculations to characterize intermolecular interaction energetics between an ion pair dimer and CO2.
Raman band analysis identified dissolved CO2 in two states: self-associating CO2 clusters within structural cavities and molecules weakly coordinated to TFA carboxylate groups.
B3LYP-DFT calculations demonstrated a weak Lewis acid-base charge transfer interaction between the electrophilic carbon of CO2 and an oxygen atom of the TFA COO group.
The ionic liquid preserved its short-range local framework under dilution up to 9 MPa, accommodating large quantities of CO2 predominantly within internal voids.

Cite This Study

Cabaço et al. (2011) studied this question.

synapsesocial.com/papers/6aaf2cb684c19a519ba5ef8a https://doi.org/10.1021/jp111453a

View Full Paper

Ask AI

Bookmark

Implication

Spectroscopic and computational analysis reveals high carbon dioxide absorption in Bmim-TFA ionic liquid via void filling and weak anion interaction, highlighting stable structural accommodation.

Solubility of CO2in 1-Butyl-3-methyl-imidazolium-trifluoro Acetate Ionic Liquid Studied by Raman Spectroscopy and DFT Investigations

Discussion

Member takes

Implication

Key Points

Cite This Study

Solubility of CO2in 1-Butyl-3-methyl-imidazolium-trifluoro Acetate Ionic Liquid Studied by Raman Spectroscopy and DFT Investigations

Discussion

Member takes

Implication

Key Points

Cite This Study

Also Consider

Also Consider