Computational Analysis of Substitution Effects on the Electronic Properties of the Carbazole Derivatives

Fan Yang; Bo Wei Chen

doi:10.4028/www.scientific.net/AMR.538-541.955

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 538-541Computational Analysis of Substitution Effects on...

Computational Analysis of Substitution Effects on the Electronic Properties of the Carbazole Derivatives

Abstract:

The substitution of carbazole with alkyl chains on the bay regions led to excellent semiconductor carbazole derivatives. In the present paper, we investigated the motion of HOMO and LUMO due to the substitution effects utilizing the density function theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the Fukui function was employed to predict the chemical activites of various atoms of the derivatives, which exhibited distinct nucleophilic reaction regions.

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Advanced Materials Research (Volumes 538-541)

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955-958

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.538-541.955

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Online since:

June 2012

Authors:

Fan Yang, Bo Wei Chen

Keywords:

Density Function Theory (DFT), Electronic Structure, Fukui Function, UV-VIS

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