{
  "schemaVersion": 1,
  "study": {
    "id": "hao-2025-borylation",
    "doi": "10.1038/s41467-025-63908-y",
    "citation": "Hao et al., Nature Communications 16, 8867 (2025)",
    "date": "2025-10-06",
    "title": "Late-stage direct double borylation of B/N-based multi-resonance framework enables high-performance ultra-narrowband deep-blue organic light-emitting diodes",
    "url": "https://www.nature.com/articles/s41467-025-63908-y",
    "scope": "Two molecules in matched photophysical conditions; three device architectures. Published measurements reanalysed by Mol2Mat.",
    "sourceType": "primary experimental paper and supplementary information"
  },
  "conditions": {
    "pmma-1wt": {
      "host": "PMMA",
      "emitterLoadingWtPercent": 1,
      "temperatureK": 300,
      "temperatureNote": "Figure 4 labels spectra and decays at 300 K; methods state absorption/PL instruments operated at 298 K. No precision beyond the source is implied.",
      "quantumYieldAtmosphere": "N2",
      "deltaESTMethod": "Difference of fluorescence and phosphorescence emission maxima at 77 K; phosphorescence delay 25 ms.",
      "ratesMethod": "Authors inferred rate constants from quantum yields and fluorescence lifetimes; they are model-derived, not direct independent measurements.",
      "uncertainty": "No uncertainties supplied for the tabulated values."
    },
    "standard-tadf": {
      "host": "mCBP + DOBNA-Tol",
      "hostRatio": null,
      "hostRatioNote": "Host mixture identified, mixing ratio not recovered from the accessible text/figure.",
      "emissiveLayerThicknessNm": 20,
      "temperatureK": 298,
      "measurementAtmosphere": "Air, after encapsulation in nitrogen",
      "layers": [
        {
          "material": "ITO",
          "thicknessNm": 50
        },
        {
          "material": "NPD",
          "thicknessNm": 35
        },
        {
          "material": "TCTA",
          "thicknessNm": 15
        },
        {
          "material": "mCBP",
          "thicknessNm": 15
        },
        {
          "material": "mCBP:DOBNA-Tol + 1 wt% emitter",
          "thicknessNm": 20
        },
        {
          "material": "DOBNA-Tol",
          "thicknessNm": 10
        },
        {
          "material": "BPy-TP2",
          "thicknessNm": 20
        },
        {
          "material": "LiF",
          "thicknessNm": 1
        },
        {
          "material": "Al",
          "thicknessNm": 100
        }
      ],
      "eqeMeasurement": "Calculated from EL spectrum assuming Lambertian emission.",
      "source": "https://www.nature.com/articles/s41467-025-63908-y#Fig5"
    },
    "psf": {
      "host": "SiCzCz + SiTrzCz2",
      "hostRatio": null,
      "hostRatioNote": "Host names and layer thicknesses transcribed from Figure 6a; mixing ratio not recovered.",
      "sensitizer": "PtON-TBBI",
      "sensitizerLoadingWtPercent": 13,
      "emitterLoadingWtPercent": 1,
      "emissiveLayerThicknessNm": 35,
      "temperatureK": 298,
      "measurementAtmosphere": "Air, after encapsulation in nitrogen",
      "layers": [
        {
          "material": "ITO",
          "thicknessNm": null
        },
        {
          "material": "HAT-CN",
          "thicknessNm": 10
        },
        {
          "material": "BCFN",
          "thicknessNm": 60
        },
        {
          "material": "SiCzCz",
          "thicknessNm": 5
        },
        {
          "material": "SiCzCz:SiTrzCz2 + 13 wt% PtON-TBBI + 1 wt% terminal emitter",
          "thicknessNm": 35
        },
        {
          "material": "mSiTrz",
          "thicknessNm": 5
        },
        {
          "material": "mSiTrz:LiQ",
          "thicknessNm": 30
        },
        {
          "material": "LiF/Al",
          "thicknessNm": null
        }
      ],
      "source": "https://www.nature.com/articles/s41467-025-63908-y#Fig6",
      "comparisonNote": "Host, transport layers, sensitizer and emissive-layer thickness all change; differences are architecture-level associations, not an isolated sensitizer effect."
    }
  },
  "emitters": [
    {
      "id": "nu-dabna-m",
      "name": "ν-DABNA-M",
      "formula": "C64H56B2N4",
      "plPeakNm": 473.0,
      "plFwhmNm": 17.0,
      "deltaESTMeV": 117.0,
      "plqy": 0.92,
      "promptYield": 0.755,
      "delayedYield": 0.165,
      "promptLifetimeNs": 4.6,
      "delayedLifetimeUs": 10.0,
      "ratesPerSecond": {
        "radiative": 164000000.0,
        "internalConversion": 14300000.0,
        "isc": 38900000.0,
        "risc": 122000.0
      },
      "source": "https://www.nature.com/articles/s41467-025-63908-y/tables/1",
      "conditionId": "pmma-1wt"
    },
    {
      "id": "nu-dabna-m-b-mes",
      "name": "ν-DABNA-M-B-Mes",
      "formula": "C82H74B4N4",
      "plPeakNm": 463.0,
      "plFwhmNm": 16.0,
      "deltaESTMeV": 109.0,
      "plqy": 0.93,
      "promptYield": 0.659,
      "delayedYield": 0.272,
      "promptLifetimeNs": 2.6,
      "delayedLifetimeUs": 6.9,
      "ratesPerSecond": {
        "radiative": 256999999.99999997,
        "internalConversion": 19000000.0,
        "isc": 114000000.0,
        "risc": 204999.99999999997
      },
      "source": "https://www.nature.com/articles/s41467-025-63908-y/tables/1",
      "conditionId": "pmma-1wt"
    }
  ],
  "devices": [
    {
      "id": "TADF-D1",
      "emitterId": "nu-dabna-m",
      "architecture": "TADF",
      "conditionId": "standard-tadf",
      "emitterLoadingWtPercent": 1,
      "elPeakNm": 477.0,
      "elFwhmNm": 16.0,
      "cie": [
        0.1,
        0.16
      ],
      "turnOnVoltage": 3.3,
      "eqeMaxPercent": 33.0,
      "eqe1000Percent": 16.5,
      "eqeAtLuminance": [
        {
          "luminanceCdM2": 10,
          "eqePercent": 29.5
        },
        {
          "luminanceCdM2": 100,
          "eqePercent": 23.7
        },
        {
          "luminanceCdM2": 1000,
          "eqePercent": 16.5
        }
      ],
      "eqeAtLuminanceProvenance": "Published numeric labels in Figure 5f; no curve digitisation.",
      "lifetime": {
        "metric": "LT80",
        "measuredHours": 67,
        "initialLuminanceCdM2": 100,
        "estimatedHoursAt100": null,
        "assumedAccelerationExponent": null
      },
      "source": "https://www.nature.com/articles/s41467-025-63908-y/tables/2"
    },
    {
      "id": "TADF-D2",
      "emitterId": "nu-dabna-m-b-mes",
      "architecture": "TADF",
      "conditionId": "standard-tadf",
      "emitterLoadingWtPercent": 1,
      "elPeakNm": 467.0,
      "elFwhmNm": 16.0,
      "cie": [
        0.12,
        0.09
      ],
      "turnOnVoltage": 3.4,
      "eqeMaxPercent": 32.0,
      "eqe1000Percent": 18.2,
      "eqeAtLuminance": [
        {
          "luminanceCdM2": 10,
          "eqePercent": 31.1
        },
        {
          "luminanceCdM2": 100,
          "eqePercent": 25.4
        },
        {
          "luminanceCdM2": 1000,
          "eqePercent": 18.2
        }
      ],
      "eqeAtLuminanceProvenance": "Published numeric labels in Figure 5f; no curve digitisation.",
      "lifetime": {
        "metric": "LT80",
        "measuredHours": 15,
        "initialLuminanceCdM2": 100,
        "estimatedHoursAt100": null,
        "assumedAccelerationExponent": null
      },
      "source": "https://www.nature.com/articles/s41467-025-63908-y/tables/2"
    },
    {
      "id": "PSF-D3",
      "emitterId": "nu-dabna-m-b-mes",
      "architecture": "phosphor-sensitized fluorescence",
      "conditionId": "psf",
      "emitterLoadingWtPercent": 1,
      "elPeakNm": 467.0,
      "elFwhmNm": 17.0,
      "cie": [
        0.12,
        0.12
      ],
      "turnOnVoltage": 2.5,
      "eqeMaxPercent": 25.6,
      "eqe1000Percent": 23.7,
      "eqeAtLuminance": [
        {
          "luminanceCdM2": 1,
          "eqePercent": 24.9
        },
        {
          "luminanceCdM2": 10,
          "eqePercent": 25.6
        },
        {
          "luminanceCdM2": 100,
          "eqePercent": 25.0
        },
        {
          "luminanceCdM2": 1000,
          "eqePercent": 23.7
        },
        {
          "luminanceCdM2": 10000,
          "eqePercent": 20.2
        }
      ],
      "eqeAtLuminanceProvenance": "Published numeric labels in Figure 6f; no curve digitisation.",
      "lifetime": {
        "metric": "LT80",
        "measuredHours": 16,
        "initialLuminanceCdM2": 1000,
        "estimatedHoursAt100": 1010,
        "assumedAccelerationExponent": 1.8
      },
      "source": "https://www.nature.com/articles/s41467-025-63908-y/tables/2"
    }
  ],
  "synthesis": [
    {
      "step": 1,
      "transformation": "Buchwald–Hartwig amination assembles the arylamine precursor.",
      "conditions": "Pd2(dba)3 / SPhos / sodium tert-butoxide; toluene, 80 °C, 4 h",
      "yieldPercent": 82,
      "source": "https://www.nature.com/articles/s41467-025-63908-y#Fig3"
    },
    {
      "step": 2,
      "transformation": "Chlorine-directed borylation builds the B/N multiple-resonance framework.",
      "conditions": "BI3; o-dichlorobenzene, 100 °C, 8 h",
      "yieldPercent": 40,
      "source": "https://www.nature.com/articles/s41467-025-63908-y#Fig3"
    },
    {
      "step": 3,
      "transformation": "Reductive dechlorination gives ν-DABNA-M.",
      "conditions": "NaBH4 / NiCl2(dppe); dimethylacetamide, 110 °C, 17 h",
      "yieldPercent": 90,
      "source": "https://www.nature.com/articles/s41467-025-63908-y#Fig3"
    },
    {
      "step": 4,
      "transformation": "Late-stage double borylation followed by mesityl addition gives ν-DABNA-M-B-Mes.",
      "conditions": "BI3; o-dichlorobenzene, 100 °C, 14 h; then mesitylmagnesium bromide, 40 °C, overnight",
      "yieldPercent": 48,
      "source": "https://www.nature.com/articles/s41467-025-63908-y#Fig3"
    }
  ],
  "structureEvidence": {
    "formulaSource": "Supplementary Information pp. 35–37, HRMS assignments",
    "nativeSmiles": null,
    "nativeSdf": null,
    "cartesianCoordinates": "SI pp. 52–56: M06-2X/6-31G(d), S0, C2 symmetry. Exact coordinates extracted locally; connectivity/bond orders not independently validated.",
    "source": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41467-025-63908-y/MediaObjects/41467_2025_63908_MOESM1_ESM.pdf"
  },
  "interpretation": {
    "question": "Does a bluer, faster emitter also make a better display device?",
    "molecularFinding": "The modified emitter shows a 10 nm blue shift in the same PMMA-film conditions while retaining high PLQY.",
    "deviceFinding": "At 1000 cd m−2 the modified emitter retains more of its peak EQE, but its directly excited TADF device has a shorter measured LT80.",
    "architectureFinding": "The sensitized device changes the performance balance; its 1010-hour headline is an extrapolation from 16 measured hours."
  },
  "limitations": [
    "PMMA photophysics and device-host electroluminescence are separate experiments.",
    "Spectral peaks and widths are tabulated summaries, not downloadable raw spectra.",
    "No statistically supported significance test is possible without replicates or uncertainty.",
    "A two-molecule comparison cannot establish a general structure–property law.",
    "Do not compare lifetime values at different starting luminances without stating the conversion assumptions.",
    "Computed photon energy at an emission maximum is not a measured transport gap.",
    "More conjugation does not guarantee a redshift; heteroatom position and resonance topology matter.",
    "Displayed source values are rounded: the new emitter PLQY is 0.93 in Table 1 and 0.931 in the SI; reported rates are not exactly reconstructible from every rounded lifetime."
  ],
  "sourceLinks": [
    {
      "id": "article",
      "url": "https://www.nature.com/articles/s41467-025-63908-y"
    },
    {
      "id": "photophysics-table",
      "url": "https://www.nature.com/articles/s41467-025-63908-y/tables/1"
    },
    {
      "id": "devices-table",
      "url": "https://www.nature.com/articles/s41467-025-63908-y/tables/2"
    },
    {
      "id": "supplement",
      "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41467-025-63908-y/MediaObjects/41467_2025_63908_MOESM1_ESM.pdf"
    }
  ],
  "sourceRights": {
    "license": "CC BY-NC-ND 4.0",
    "licenseUrl": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
    "handling": "Original source PDFs, HTML and figures retained under output/ only. Public bundle contains attributed numerical facts and original calculations; no copied paper diagram."
  }
}