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Quantum Chemical Calculations of Reorganization Energy forSelf-Exchange Electron and Hole Transfers of Aromatic Diamines asElectron-donor Molecules

Published online by Cambridge University Press:  02 March 2011

Qi Wei ,
Khishigjargal Tegshjargal ,
Davaasambuu Sarangerel  and
Chimed Ganzorig
Qi Wei
Affiliation:
Center for Nanoscience and Nanotechnology and Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia
Khishigjargal Tegshjargal
Affiliation:
Center for Nanoscience and Nanotechnology and Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia
Davaasambuu Sarangerel
Affiliation:
Center for Nanoscience and Nanotechnology and Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia
Chimed Ganzorig
Affiliation:
Center for Nanoscience and Nanotechnology and Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia
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Abstract

Reorganization energy is one of the important factors to decide the rate ofelectron transfer according to the Marcus theory. Small reorganizationenergy is highly desirable in design of optoelectronic and electronicdevices like as organic light emitting diode. For this reason,reorganization energy of aromatic diamine derivatives, N,N′-diphenyl-N,N′-bis(3-methylphenyl)-(1,1′-biphenyl)-4,4′-diamine (TPD) and 4,4′-diphenyl-N,N,N′,N′-tetraphenylbenzidine (DTPB) havebeen studied theoretically by self-exchange electron transfer theory. Byexecuting the Gaussian 03 calculation we can easily figure out theoptimization point which needed for calculation of the inner reorganizationenergy (λ) of self-exchange electron transfer reaction. Also ionizationpotential and electron affinities of these molecules can be calculated atthe density functional theory level with basis set 6-31G** and 6-31G* using Gaussian 03 software on the basis of ab initio method. It gives possibility to develop asemi-empirical model for the observed absorption and photoluminescencespectrum.

Keywords

semiconductingsimulationoptoelectronic

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1286: Symposium E – Molecular and Hybrid Materials for Electronics and Photonics , 2011 , mrsf10-1286-e08-13
Copyright
Copyright © Materials Research Society 2011

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References

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