کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411503 | 1501863 | 2009 | 6 صفحه PDF | دانلود رایگان |

N,N′-Diphenyl-N,N′-di(m-tolyl)benzidine (TPD) is a well-known hole-transport material for organic light-emitting diodes (OLEDs). Here, we studied the planarity of triphenylamine moieties of TPD in the amorphous state, by the combined use of solid-state 15N NMR experiments and density functional theory (DFT) calculations. It was shown that the planarity is of crucial importance for hole-transport performance of TPD, because of the strong effects for the shape of HOMO and for the intermolecular repulsion energy. It was also found that the molecular structure around the nitrogen in its amorphous state is not pyramidal, but is instead planar, which is favorable for hole-transport. Natural bond orbital calculation indicates that the nitrogen atom is sp2 hybridized. This is unlike most amine compounds, which have pyramidal structures with sp3 hybridized nitrogens.
Journal: Journal of Molecular Structure - Volume 927, Issues 1–3, 18 June 2009, Pages 82–87