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Zinc complexes with 1-(1H-benzimidazol-1-ylmethyl)-1H-benzotriazole: the structure, quantum chemical calculations, and luminescence properties

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Abstract

An organic ligand 1-(1H-benzimidazol-1-ylmethyl)-1H-benzotriazole (bta) and two zinc complexes of the composition [Zn(bta)2Hal2] (Hal = Cl, Br) were synthesized. The crystal structure of the complex [Zn(bta)2Cl2] was determined and its features were discussed. According to X-ray diffraction data, the central atom has a tetrahedral environment composed of two nitrogen atoms from two ligand molecules coordinated in monodentate mode and two terminal chloride ions. Density functional theory (DFT) calculations of the ligand and complex [Zn(bta)2Cl2] were carried out. A study of the luminescence properties of the compounds synthesized suggests that excitation of the zinc complexes gives rise to a dual-band luminescence similar to that of the free ligand. Most probably, the emission originates from π—π* and π—π* intra-ligand transitions.

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Authors and Affiliations

  1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 prosp. Akad. Lavrentieva, 630090, Novosibirsk, Russian Federation

    K. S. Smirnova, E. V. Lider, S. G. Kozlova, T. S. Sukhikh, N. V. Kuratieva & A. S. Potapov

  2. Novosibirsk State University, 2 ul. Pirogova, 630090, Novosibirsk, Russian Federation

    E. V. Lider, S. G. Kozlova, T. S. Sukhikh, N. V. Kuratieva & I. P. Pozdniakov

  3. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of the Russian Academy of Sciences, 3 ul. Institutskaya, 630090, Novosibirsk, Russian Federation

    I. P. Pozdniakov

Authors
  1. K. S. Smirnova
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  2. E. V. Lider
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  3. S. G. Kozlova
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  4. T. S. Sukhikh
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  5. N. V. Kuratieva
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  6. I. P. Pozdniakov
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  7. A. S. Potapov
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Corresponding author

Correspondence to E. V. Lider.

Additional information

The authors express their gratitude to the following researchers working at the Nikolaev Institute of Inorganic Chemistry: A. P. Zubareva and V. V. Ankudovich (for carrying out elemental analysis), N. I. Alferova and L. A. Sheludyakova (for IR spectroscopic studies), I. V. Korolkov (for powder XRD study), and A. S. Berezin (for luminescence studies).

This work was financially supported by the Russian Science Foundation (Project No. 18-73-00294).

Russian Chemical Bulletin, International Edition, Vol. 69, No. 10, pp. 1873–1883, October, 2020

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1873–1883, October, 2020.

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Smirnova, K.S., Lider, E.V., Kozlova, S.G. et al. Zinc complexes with 1-(1H-benzimidazol-1-ylmethyl)-1H-benzotriazole: the structure, quantum chemical calculations, and luminescence properties. Russ Chem Bull 69, 1873–1883 (2020). https://doi.org/10.1007/s11172-020-2973-6

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  • DOI: https://doi.org/10.1007/s11172-020-2973-6

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