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Publications (2)3.58 Total impact

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    ABSTRACT: This article presents a comprehensive theoretical investigation of excited state intramolecular proton transfer (ESIPT) for some newly-designed diphenylethylene derivatives containing 2-(2-hydroxy-phenyl)-benzotriazole moiety with various substituted groups. The calculation shows the structural parameters and Mulliken charges of phototautomers enol (E) and keto (K) of these compounds exhibit no or tiny changes from S(0) to S(1). The calculated results suggest that HOMO and LUMO + 1 of the compounds displays excellent overlapping nature, and thus the absorption and emission could be from the electron transition of HOMO→LUMO + 1. The electron density distribution in the frontier orbital of E and K are influenced remarkably by various substituted groups in S(0) and S(1) states. Electron density distribution deficiency in 2-(2-hydroxy-phenyl)-benzotriazole part is observed in L + 1 for these derivatives. The calculation also suggests the potential energy curves of ESIPT are shown to be a strong relationship with electron donor-acceptor groups. The absorption spectra, normal emission spectra and ESIPT spectra of the derivatives were also calculated.
    Journal of Fluorescence 03/2011; 21(4):1721-8. · 1.79 Impact Factor
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    ABSTRACT: This paper describes a new fluorescent family of branched dyes containing benzophenone unit including 4-N, N-diphenylamino-4'-phenacyl-stilbene (C1), 4,4'-di(4-benzoylphenylethylene)yl-triphenylamine (C2) and 4,4',4″-tri(4-benzoylphenylethylene)yl-triphenylamine (C3). Benzophenone part is coupled with core through C-C double bond. The chemical structures of the derivatives are characterized with (1)H and (13)C nuclear magnetic resonance and elemental analysis. Strong π-π stacking interactions are discovered with the analysis of the X-ray crystallographic data of C1. The absorption maxima and emission maxima of the derivatives exhibit gradual bathochromic shift from C1 to C3. The optical density of C1, C2 and C3 are shown to be related to the number of branches. The changes of dipole moments between the excited and ground states for C1, C2 and C3 were estimated to be 4.356, 8.091 and 8.479 Derby, respectively by Lippert equation, confirming that the internal charge transfer (ICT) dominates the process of excited singlet state. The possibility as fluorescence probes of the derivatives on the estimation of what region of micelles interacting with samples was evaluated.
    Journal of Fluorescence 01/2011; 21(1):149-59. · 1.79 Impact Factor