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  • Title: Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound.
    Author: Yang G, Liao Y, Su Z, Zhang H, Wang Y.
    Journal: J Phys Chem A; 2006 Jul 20; 110(28):8758-62. PubMed ID: 16836438.
    Abstract:
    The absorption and emission spectra of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine were systematically calculated by time-dependent density functional theory (TD-DFT) level. These results are in good agreement with experiment ones. The charge transport properties were investigated within the framework of the charge hopping model. The results show that 1,6-bis(2-hydroxyphenyl)pyridineboron ((dppy)BF) functions as a electron transport group and triphenylamine as a hole transport group; the charge transport ability for the two types of carriers is not only high but also nearly balanced, which explains why it is an efficient single-layer electroluminescent device. On the basis of the large second-order polarizability value and high transparency, this compound has the possibility to be an excellent second-order nonlinear optical material. The main origin of this large second-order nonlinear optical response is charge transfer from the triphenylamine group to (dppy)BF.
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