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AN AB INITIO STUDY OF CARBAZOLE MODEL COMPOUNDS.

Authors :
Yeung, M. Y.
Lo, C. F.
So, S. K.
Source :
Journal of Theoretical & Computational Chemistry. Mar2005, Vol. 4 Issue 1, p103-115. 13p.
Publication Year :
2005

Abstract

In this paper, an ab initio molecular orbital study of carbazole model compounds has been performed. Carbazoles (KPA) are very useful organic electronic materials for they are both semi-conducting (p-type) and light-emitting (in the blue and UV range). By means of self-consistent Hartree–Fock method and density functional theory, the absorption and light-emitting properties of carbazole model compounds are investigated theoretically. The optimized structures, frontier orbitals, absorption and emission energy spectra are examined in order to give a better understanding of how polar side-groups affect the electronic properties of the compounds. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
02196336
Volume :
4
Issue :
1
Database :
Academic Search Index
Journal :
Journal of Theoretical & Computational Chemistry
Publication Type :
Academic Journal
Accession number :
16669413
Full Text :
https://doi.org/10.1142/S0219633605001453