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AN AB INITIO STUDY OF CARBAZOLE MODEL COMPOUNDS.
- 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]
- Subjects :
- *CARBAZOLE
*SPECTRUM analysis
*ELECTRONICS
*CARPROFEN
*DENSITY functionals
*LIGHT
Subjects
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