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In this chapter, we introduce some examples of the structure analysis by solid-state and liquid NMR for materials in organic light-emitting diodes (OLEDs). The isotropic chemical shift, chemical shift anisotropy, and quadrupolar parameters are closely related to the intra- and intermolecular structures of molecules. In this chapter, these parameters are obtained typically by the 1D 13C, 15N cross-polarization/magic angle spinning (CP/MAS) NMR measurements, 2D 27Al multiple quantum magic angle spinning (MQMAS), and 15N isotropic/anisotropic separation measurements. Also, we show the results of dynamic nuclear polarization enhanced solid-state NMR (DNP-ssNMR) experiments, which enable us to measure samples with very limited sample amounts and/or low natural abundance nuclei. Quantum chemical calculations, especially NMR chemical shift calculations by gauge-including atomic orbital (GIAO) and gauge-including projector-augmented wave (GIPAW) methods are also effectively employed. The combination of experimental NMR results and quantum chemical calculations provides fruitful structural information, which is deeply related to the origin of charge carrier transporting and light-emitting properties of OLEDs.

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Solid-State NMR of Amorphous Materials—Application to Organic Light-Emitting Diodes

  • 章节

  • 发表日期：

    2025年

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  • Katsuaki Suzuki,
  • Hironori Kaji

摘要

In this chapter, we introduce some examples of the structure analysis by solid-state and liquid NMR for materials in organic light-emitting diodes (OLEDs). The isotropic chemical shift, chemical shift anisotropy, and quadrupolar parameters are closely related to the intra- and intermolecular structures of molecules. In this chapter, these parameters are obtained typically by the 1D 13C, 15N cross-polarization/magic angle spinning (CP/MAS) NMR measurements, 2D 27Al multiple quantum magic angle spinning (MQMAS), and 15N isotropic/anisotropic separation measurements. Also, we show the results of dynamic nuclear polarization enhanced solid-state NMR (DNP-ssNMR) experiments, which enable us to measure samples with very limited sample amounts and/or low natural abundance nuclei. Quantum chemical calculations, especially NMR chemical shift calculations by gauge-including atomic orbital (GIAO) and gauge-including projector-augmented wave (GIPAW) methods are also effectively employed. The combination of experimental NMR results and quantum chemical calculations provides fruitful structural information, which is deeply related to the origin of charge carrier transporting and light-emitting properties of OLEDs.