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Charge localization and charge transfer in the Bebq2 monomer and dimer

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Abstract

The geometrical structure and electronic properties of bis(10-hydroxybenzo[h]quinolinato)beryllium (Bebq2) molecule and its dimer both in the neutral and in the positively and negatively charged states were studied using quantum-chemical calculations. It is found that the excess charge in the charged systems is localized on one of the hydroxybenzoquinoline ligands. Structural changes in charged Bebq2 are pronounced in the charged ligand and nearly negligible in the neutral ligand. Charge transfer from the charged ligand to a neutral one can proceed either within a single Bebq2 monomer molecule or between the different monomers in the Bebq2 dimer. The corresponding hopping integrals were estimated as half the excitation energy from the ground to the first excited state of either the monomer or the dimer calculated at the avoided crossing point.

Charge localization and charge transfer in the Bebq2 monomer and dimerá…Ÿ

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Acknowledgments

The authors are grateful to Dr. A. Freidzon personally for useful discussions. Financial support from the Ministry of Science and Education of the Russian Federation (project No. 16.523.11.3004) is greatly appreciated.

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Authors and Affiliations

  1. Photochemistry Center RAS, ul. Novatorov 7a, Moscow, 119421, Russia

    Andrei A. Safonov & Alexander A. Bagaturyants

  2. National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye shosse 31, Moscow, 115409, Russia

    Alexander A. Bagaturyants

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  1. Andrei A. Safonov
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Correspondence to Alexander A. Bagaturyants.

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Safonov, A.A., Bagaturyants, A.A. Charge localization and charge transfer in the Bebq2 monomer and dimer. J Mol Model 20, 2397 (2014). https://doi.org/10.1007/s00894-014-2397-z

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