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Issue 110, 2016, Issue in Progress
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Accurate description of hybridized local and charge-transfer excited-state in donor–acceptor molecules using density functional theory

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Abstract

Hybridized local and charge-transfer excited state (HLCT) is a mixed state between locally-excited (LE) state and charge-transfer (CT) state, which is very useful for the molecular design of new-generation organic electroluminescence materials. Accurate description of HLCT excited state is still challenging issue by means of conventional density functional theory (DFT). In this study, we used 2 local functionals (SVWN and PBE), 7 hybrid functionals (BLYP, B3LYP, PBE0, BMK, BHHLYP, M06-2X, M06HF), and one long-range-corrected functional ωB97X to calculate the molecular geometry and excited state property, using diffuse-containing basis sets and the Polarizable Continuum Model (PCM), respectively. The results showed that ωB97X was the most reliable functional for the accurate description of HLCT state at both ground state and excited state.

Graphical abstract: Accurate description of hybridized local and charge-transfer excited-state in donor–acceptor molecules using density functional theory

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Publication details

The article was received on 06 Sep 2016, accepted on 19 Oct 2016 and first published on 19 Oct 2016


Article type: Paper
DOI: 10.1039/C6RA22267F
Citation: RSC Adv., 2016,6, 108404-108410
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    Accurate description of hybridized local and charge-transfer excited-state in donor–acceptor molecules using density functional theory

    Y. Y. Pan, J. Huang, Z. M. Wang, S. T. Zhang, D. W. Yu, B. Yang and Y. G. Ma, RSC Adv., 2016, 6, 108404
    DOI: 10.1039/C6RA22267F

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