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Conjugated Dendrimer: Characterization of a New Class of Organic Materials

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This paper reports ground and excited states calculations of dendrimer by a methodology based on INDO/S, including electronic correlation CI. The results reveal the existence of different electronic patterns for the different generations of this molecule. The results indicate that this class of dendrimers has a peculiar behavior on dipole moment of the different families. These results are consistent with recent experimental data supporting the importance of this state for the mechanism of the interaction of dendrimer. The mechanism of relaxation of dendrimer is supported by the absorption spectra simulation and the conclusion comes by analysis of main transitions presents on different generations of this class of molecules.
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Keywords: ABSORBANCE; CONJUGATED DENDRIMER; ELECTRONIC STRUCTURE

Document Type: Research Article

Publication date: November 1, 2011

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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