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Force-field Parameters for Beryllium Complexes in Amorphous Layers

Force-field Parameters for Beryllium Complexes in Amorphous Layers

Svetlana Emelyanova, Vladimir Chashchikhin, Alexander Bagaturyants

J Mol Model. 2016 Sep;22(9):215.

PMID: 27550375

Abstract:

Unknown force-field parameters for metal organic beryllium complexes used in emitting and electron transporting layers of OLED structures are determined. These parameters can be used for the predictive atomistic simulations of the structure and properties of amorphous organic layers containing beryllium complexes. The parameters are found for the AMBER force field using a relaxed scan procedure and quantum-mechanical DFT calculations of potential energy curves for specific internal (angular) coordinates in a series of three Be complexes (Bebq2; Be(4-mpp)2; Bepp2). The obtained parameters are verified in calculations of some molecular and crystal structures available from either quantum-mechanical DFT calculations or experimental data. Graphical Abstract Beryllium complexes in amorphous layersᅟ.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP220694906	Bepp2		220694-90-6	Price

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