{
  "abstract": "Nanoporous carbons are widely used in energy storage, gas storage, and separation technologies due to their high surface area, porosity, and electrical conductivity. Understanding atomic-scale structure is critical for interpreting performance, yet disorder greatly complicates characterization. NMR chemical shifts of adsorbed molecules have emerged as a probe of structural disorder, but how nucleus-independent chemical shifts (NICS) relate to structure in realistic, disordered carbons remains poorly understood. Here, we generate realistic nanoporous carbon structures using molecular dynamics simulations and compute pore-averaged NICS using density functional theory, reproducing experimentally observed negative values across commercial nanoporous carbons. We find a moderate correlation between sp 2 domain area and NICS, indicating that domain size alone is a poor predictor of the observed shifts, while NICS value also weakly correlate with heteroatom content and 6-membered ring fraction. Instead, decomposing local shielding from non-local contributions shows that the framework's bulk magnetic susceptibility, which implicitly encodes domain size, packing arrangement and defects, dominates the pore-averaged response. These results reframe NICS as a reporter of the framework's collective magnetic susceptibility, rather a local probe of isolated aromatic environments. This position NMR as a quantitative tool for characterizing functional disorder in nanoporous carbons and will help establish a link between framework architecture and performance.",
  "abstract_shown": true,
  "affiliations": [
    "Yusuf Hamied Department of Chemistry",
    "University of Cambridge"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Thomas Kress",
      "orcid": "0000-0001-9133-4310"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Xinyu Liu"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Alexander C. Forse",
      "orcid": "0000-0001-9592-9821"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6phe2c200ecp7.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009879/v1",
  "fulltext_url": null,
  "id": "6phe2c200ecp7",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009879/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1607|Advanced NMR Techniques and Applications"
    ]
  ],
  "openalex": "W7220452717",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009879/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-05",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/6phe2c200ecp7.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15009879",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009879/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1607|Advanced NMR Techniques and Applications",
      "subfield": "physical"
    }
  ],
  "title": "Nucleus-Independent Chemical Shifts in disordered nanoporous carbons are governed by the long-range magnetic response of the carbon framework",
  "title_text": "Nucleus-Independent Chemical Shifts in disordered nanoporous carbons are governed by the long-range magnetic response of the carbon framework",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/6phe2c200ecp7",
  "venue": "ChemRxiv",
  "versions": []
}