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Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

M Moral, W-J Son, J C Sancho-García, Y Olivier, L Muccioli

J Chem Theory Comput. 2015 Jul 14;11(7):3383-92.

PMID: 26575772

Abstract:

A united atom force field is empirically derived by minimizing the difference between experimental and simulated crystal cells and melting temperatures for eight compounds representative of organic electronic materials used in OLEDs and other devices: biphenyl, carbazole, fluorene, 9,9'-(1,3-phenylene)bis(9H-carbazole)-1,3-bis(N-carbazolyl)benzene (mCP), 4,4'-bis(N-carbazolyl)-1,1'-biphenyl (pCBP), phenazine, phenylcarbazole, and triphenylamine. The force field is verified against dispersion-corrected DFT calculations and shown to also successfully reproduce the crystal structure for two larger compounds employed as hosts in phosphorescent and thermally activated delayed fluorescence OLEDs: N,N'-di(1-naphthyl)-N,N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine (NPD), and 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBI). The good performances of the force field coupled to the large computational savings granted by the united atom approximation make it an ideal choice for the simulation of the morphology of emissive layers for OLED materials in crystalline or glassy phases.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP550378784	1,3-Bis(N-carbazolyl)benzene		550378-78-4	Price

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