Materials Explorer · Scientific record

Evidence-aware scientific record. Interpret measurements within their reported conditions.

OLED-M-0002

DABNA-2

MR-TADF emitter · organoboron blue emitter

M3 identity · Certified exact molecular graph

OLED-M-0002: owner-approved molecular artwork. Certified nonisotopic molecular graph. — Owner-approved artwork of certified nonisotopic graph.

Molecular identity and structural identifiers

Owner-certified exact nonisotopic molecular graph. Structural identifiers below are derived from and reconciled with the certified SDF.

Identity classification: Certified exact molecular graph
Molecular formula: C54H38BN3 (exact nonisotopic graph)
Canonical isomeric SMILES: c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1
Certified exact structure
InChIKey: KCDLEWYSEYOWPC-UHFFFAOYSA-N
Certified source SDF SHA256: E97B6C83190867CC5A9D2490F74E2BBEDA065B41B90CC81A99D6B1C6CE9104AD
Scientific certification: TRACKB_PREVIOUS_OWNER_CERTIFICATION
Identity evidence: M3 Ten_Material_Identity_Closure_v1.json; identity-only sidecar, not an RC2 numerical data change

4Experimental observations

1Device / application contexts

14Published calculated properties

1Primary sources

Experimental photophysics (4 records)

Every reported value retains its own host, medium, sample phase, temperature, method and locator. PL decay time is not OLED operational lifetime. Rows are not a cross-material ranking.

Property	Reported value	Medium / context	Source location & evidence
PL_emission_peak	469 nm	vacuum-deposited film; DABNA-2 1 wt% in mCBP Full measurement conditions temperature K 298 value kind AUTHOR_REPORTED uncertainty Not reported host mCBP doping 1 wt% — basis: emitter in host measurement photoluminescence canonical parameter PL_PEAK sample phase film determination class SOURCE_REPORTED_EXPERIMENTAL_OBSERVATION	Main article p. 2779, Table 1 PRIMARY_REPORTED Source record / DOI ↗
FWHM_PL	28 nm	vacuum-deposited film; DABNA-2 1 wt% in mCBP Full measurement conditions temperature K 298 value kind AUTHOR_REPORTED uncertainty Not reported host mCBP doping 1 wt% — basis: emitter in host measurement photoluminescence canonical parameter PL_FWHM sample phase film determination class SOURCE_REPORTED_EXPERIMENTAL_OBSERVATION	Main article p. 2779, Table 1 PRIMARY_REPORTED Source record / DOI ↗
PLQY	89.7%	vacuum-deposited film; DABNA-2 1 wt% in mCBP Full measurement conditions temperature K 300 value kind AUTHOR_REPORTED uncertainty Not reported host mCBP doping 1 wt% — basis: emitter in host measurement absolute photoluminescence quantum yield canonical parameter PLQY sample phase film determination class SOURCE_REPORTED_EXPERIMENTAL_OBSERVATION	Main article p. 2780, Table 2 PRIMARY_REPORTED Source record / DOI ↗
tau_TADF	65.3 μs	vacuum-deposited film; DABNA-2 1 wt% in mCBP Full measurement conditions temperature K 300 value kind AUTHOR_REPORTED uncertainty Not reported host mCBP doping 1 wt% — basis: emitter in host measurement transient PL decay context warning Photophysical decay lifetime; NOT operational OLED device lifetime canonical parameter TAU_DELAYED_PL sample phase film determination class AUTHOR_FITTED_EXPERIMENTAL_DECAY	Main article p. 2780, Table 2 PRIMARY_REPORTED Source record / DOI ↗

OLED device and application evidence (1)

Device EQE, electroluminescence and lifetime refer to specified devices and operating conditions, not intrinsic constants of the emitter.

Device / application record 1 — DABNA-2 OLED, 1 wt% doped in mCBP

Evidence trail:Source record / DOI ↗

Main paper pp. 2779–2780, discussion of Figure 3
Main paper p. 2779 text and p. 2780 Figure 3

reported context: DABNA-2 OLED, 1 wt% doped in mCBP
primary source id: SRC-HATAKEYAMA-2016
host: mCBP
dopant concentration: 1 wt%
EQE max reported: 20.2 percent — source locator: Main paper pp. 2779–2780, discussion of Figure 3; operating luminance: 3.2 cd/m²
EL peak reported: 467 nm — source locator: Main paper p. 2779 text and p. 2780 Figure 3
EL FWHM reported: 28 nm — source locator: Main paper p. 2779 text and p. 2780 Figure 3
notebook status: SOURCE_LINKED_EDITORIAL_EVIDENCE_NOT_DEVICE_DATABASE_RECORD
limitation: Specific 1 wt% OLED device, not intrinsic material performance; no device LT80/LT50 reported; see main p. 2780 and SI S-21.

Theoretical / calculated properties (14)

These are author-published model outputs, not independent experimental measurements. Compare only within compatible calculation methods, geometries and states.

Quantity	Reported value	Method / state	Source and details
HOMO (Kohn–Sham orbital energy)	-4.69 eV	DFT · S₀	Main Figure 2 (p. 2778); SI Figure S₂ (p. S-8) Source record / DOI ↗ Method, geometry and caveats orbital HOMO geometry state S₀ evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Kohn–Sham orbital eigenvalue, not measured oxidation potential or electron affinity.
LUMO (Kohn–Sham orbital energy)	-1.21 eV	DFT · S₀	Main Figure 2 (p. 2778); SI Figure S₂ (p. S-8) Source record / DOI ↗ Method, geometry and caveats orbital LUMO geometry state S₀ evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Kohn–Sham orbital eigenvalue, not measured oxidation potential or electron affinity.
TRANSITION_WAVELENGTH	416.75 nm	TDDFT · S₀	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S0_to_S1 geometry state S₀ reported precision 416.75 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
TRANSITION_ENERGY	2.975 eV	TDDFT · S₀	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S0_to_S1 geometry state S₀ reported precision 2.9750 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
OSCILLATOR_STRENGTH	0.4149 dimensionless	TDDFT · S₀	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S0_to_S1 geometry state S₀ reported precision 0.4149 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
TRANSITION_WAVELENGTH	484.8 nm	TDDFT · S₀	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S0_to_T1 geometry state S₀ reported precision 484.80 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
TRANSITION_ENERGY	2.5574 eV	TDDFT · S₀	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S0_to_T1 geometry state S₀ reported precision 2.5574 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
OSCILLATOR_STRENGTH	0 dimensionless	TDDFT · S₀	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S0_to_T1 geometry state S₀ reported precision 0.0000 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Published f=0.0000 is rounded at reported precision; not independently proven exactly zero.
TRANSITION_WAVELENGTH	460.05 nm	TDDFT · S₁	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S1_to_S0 geometry state S₁ reported precision 460.05 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
TRANSITION_ENERGY	2.695 eV	TDDFT · S₁	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S1_to_S0 geometry state S₁ reported precision 2.6950 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
OSCILLATOR_STRENGTH	0.2466 dimensionless	TDDFT · S₁	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition S1_to_S0 geometry state S₁ reported precision 0.2466 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
TRANSITION_WAVELENGTH	515.04 nm	TDDFT · T₁	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition T1_to_S0 geometry state T₁ reported precision 515.04 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
TRANSITION_ENERGY	2.4073 eV	TDDFT · T₁	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition T1_to_S0 geometry state T₁ reported precision 2.4073 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Source-reported gas-phase model output, not measured experimental value. Compare across methods/geometries only with explicit caveats.
OSCILLATOR_STRENGTH	0 dimensionless	TDDFT · T₁	SI Table S₁ (p. S-7) Source record / DOI ↗ Method, geometry and caveats transition T1_to_S0 geometry state T₁ reported precision 0.0000 evidence class MODEL_PREDICTED value origin PUBLISHED_AUTHOR_COMPUTED note Published f=0.0000 is rounded at reported precision; not independently proven exactly zero.

Primary scientific sources

Ultrapure Blue Thermally Activated Delayed Fluorescence Molecules: Efficient HOMO–LUMO Separation by the Multiple Resonance Effect

Hatakeyama et al. · Advanced Materials · 2016

DOI 10.1002/adma.201505491

Source ID: SRC-HATAKEYAMA-2016

The SI S-18 Phi_ISC printed 0.397 conflicts with its equation (~0.040); do not silently correct or use it as an independently certified rate.

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Identity, evidence and limitations

Current M3 identity closure: Certified exact molecular graph.

Source discrepancies

Reported source discrepancy

Corresponding source record / DOI ↗ · Official SI printed S-18, Phi_ISC calculation

issue id: 2C-F001
source id: SRC-HATAKEYAMA-2016
severity: MAJOR_FOR_KINETIC_REUSE
locator: Official SI printed S-18, Phi_ISC calculation
description: Printed Phi_ISC=0.397 but Eq.(5) from 0.845 and 0.115 yields about 0.040; no publisher correction established.
affected area: SI kinetic derivation, not the transcribed 59 PL observations
disposition: RETAIN_ORIGINAL_MARK_AS_CONFLICTED; DO_NOT_POPULATE_FROM_DISPUTED_VALUE

Displayed molecular artwork is tied to owner-approved files. Deuterated samples show only their certified nondeuterated parent skeleton.