{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "Naval Architecture and Shipping College, Guangdong Ocean University, Zhanjiang 524088, China",
    "Guangdong Provincial Key Laboratory of Intelligent Equipment for South China Sea Marine Ranching, Guangdong Ocean University, Zhanjiang 524088, China",
    "School of Information and Control Engineering, Liaoning Petrochemical University, Fushun 113001, China"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Zhendong Chen"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Hao Chen"
    },
    {
      "affs": [
        2
      ],
      "name": "Junyou Zhang"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Chengqi Sun"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Shoujun Zhang"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Banglin Deng"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Yin Sun"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Kun Zhang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/456xkr5jsq40p.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31213947",
  "fulltext_url": null,
  "id": "456xkr5jsq40p",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/21/3947",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [],
  "openalex": null,
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-02",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/456xkr5jsq40p.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T00:24:01Z",
      "native_id": "10.3390/molecules31213947",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/21/3947"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "issn:1420-3049",
      "subfield": "general"
    }
  ],
  "title": "Temporal Appearance of Reaction-Related Signals, Qualitative Interphase Distribution, and Theoretical Investigation During CO2 Capture by a DETA/DMSO/H2O Biphasic Absorbent",
  "title_text": "Temporal Appearance of Reaction-Related Signals, Qualitative Interphase Distribution, and Theoretical Investigation During CO2 Capture by a DETA/DMSO/H2O Biphasic Absorbent",
  "type": "peer-reviewed",
  "updated_at": "2026-11-05T00:20:53Z",
  "url": "https://research.draconitic.com/paper/456xkr5jsq40p",
  "venue": "Molecules",
  "versions": []
}