Temporal Appearance of Reaction-Related Signals, Qualitative Interphase Distribution, and Theoretical Investigation During CO2 Capture by a DETA/DMSO/H2O Biphasic Absorbent
- 1Naval Architecture and Shipping College, Guangdong Ocean University, Zhanjiang 524088, China
- 2Guangdong Provincial Key Laboratory of Intelligent Equipment for South China Sea Marine Ranching, Guangdong Ocean University, Zhanjiang 524088, China
- 3School of Information and Control Engineering, Liaoning Petrochemical University, Fushun 113001, China
Abstract
This study investigated the temporal appearance of CO2-derived signals and qualitative spectral differences between rich and lean phases in a diethylenetriamine (DETA)/dimethyl sulfoxide (DMSO)/H2O (DTSO) biphasic absorbent using FTIR, time-series and phase-separated 13C NMR, and DFT calculations. CO2 reacted mainly with DETA, forming carbamate-related species. The earliest detectable CO2-derived carbonyl signal appeared at 10 min and was tentatively assigned to a terminal mono-carbamate-related environment. Additional overlapping resonances attributable to candidate carbamate environments appeared as absorption progressed. Phase-separated 13C NMR showed carbonyl signals in both phases. Preliminary internal-standard estimates indicated a higher amount associated with the selected DETA-related signal in the analyzed rich-phase aliquot and a slightly higher amount associated with the selected DMSO-related signal in the lean-phase aliquot. However, these estimates do not establish a complete mass balance or quantitative partition coefficients. At the original B3LYP/SMD(H2O) level, terminal-site candidates had lower calculated relative Gibbs free energies than corresponding central-site candidates. Representative ion-associated structures exhibited N–H···O contacts geometrically consistent with hydrogen bonding, although the relative electronic-energy ordering of the ion-pair models was sensitive to D3(BJ) dispersion treatment. Therefore, the calculations provide a model-dependent comparison of candidate-structure stability, not definitive predictions of solution-phase species populations or ion-pair formation.
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BibTeX
@article{chen2026temporal,
title = {{Temporal Appearance of Reaction-Related Signals, Qualitative Interphase Distribution, and Theoretical Investigation During CO2 Capture by a DETA/DMSO/H2O Biphasic Absorbent}},
author = {Zhendong Chen and Hao Chen and Junyou Zhang and Chengqi Sun and Shoujun Zhang and Banglin Deng and Yin Sun and Kun Zhang},
journal = {Molecules},
year = {2026},
month = nov,
doi = {10.3390/molecules31213947},
url = {https://www.mdpi.com/1420-3049/31/21/3947},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Temporal Appearance of Reaction-Related Signals, Qualitative Interphase Distribution, and Theoretical Investigation During CO2 Capture by a DETA/DMSO/H2O Biphasic Absorbent
AU - Zhendong Chen
AU - Hao Chen
AU - Junyou Zhang
AU - Chengqi Sun
AU - Shoujun Zhang
AU - Banglin Deng
AU - Yin Sun
AU - Kun Zhang
PY - 2026
DA - 2026/11/02
JO - Molecules
DO - 10.3390/molecules31213947
UR - https://www.mdpi.com/1420-3049/31/21/3947
AB - This study investigated the temporal appearance of CO2-derived signals and qualitative spectral differences between rich and lean phases in a diethylenetriamine (DETA)/dimethyl sulfoxide (DMSO)/H2O (DTSO) biphasic absorbent using FTIR, time-series and phase-separated 13C NMR, and DFT calculations. CO2 reacted mainly with DETA, forming carbamate-related species. The earliest detectable CO2-derived carbonyl signal appeared at 10 min and was tentatively assigned to a terminal mono-carbamate-related environment. Additional overlapping resonances attributable to candidate carbamate environments appeared as absorption progressed. Phase-separated 13C NMR showed carbonyl signals in both phases. Preliminary internal-standard estimates indicated a higher amount associated with the selected DETA-related signal in the analyzed rich-phase aliquot and a slightly higher amount associated with the selected DMSO-related signal in the lean-phase aliquot. However, these estimates do not establish a complete mass balance or quantitative partition coefficients. At the original B3LYP/SMD(H2O) level, terminal-site candidates had lower calculated relative Gibbs free energies than corresponding central-site candidates. Representative ion-associated structures exhibited N–H···O contacts geometrically consistent with hydrogen bonding, although the relative electronic-energy ordering of the ion-pair models was sensitive to D3(BJ) dispersion treatment. Therefore, the calculations provide a model-dependent comparison of candidate-structure stability, not definitive predictions of solution-phase species populations or ion-pair formation.
SN - 1420-3049
ER -