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Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study

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Abstract

Mono- and dinuclear adducts of cobalt diketonates with tetradentate 4,7-phenanthroline- 5,6-dione were modeled within the framework of DFT UB3LYP*/6-311++G(d,p) approximation. A competitive coordination of the metal ion to different donor centers of the redox-active ligand was studied. Variation of substituents in the diketone moieties allowed one to reveal compounds than can undergo thermally initiated one- and two-step valence tautomeric rearrangements. The calculated energy and magnetic characteristics of the dinuclear complexes give reasons to consider them as potential basis of molecular electronics and spintronics devices.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry at Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation

    A. G. Starikov, А. А. Tsaturyan, А. А. Starikova, Е. А. Gusakov & V. I. Minkin

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  1. A. G. Starikov
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  2. А. А. Tsaturyan
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  3. А. А. Starikova
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  4. Е. А. Gusakov
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  5. V. I. Minkin
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Correspondence to A. G. Starikov.

Additional information

Based on the materials of the XXVII International Chugaev Conference on Coordination Chemistry (October 2–6, 2017; Nizhny Novgorod, Russia).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1182–1189, July, 2018.

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Starikov, A.G., Tsaturyan, А.А., Starikova, А.А. et al. Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study. Russ Chem Bull 67, 1182–1189 (2018). https://doi.org/10.1007/s11172-018-2199-z

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  • DOI: https://doi.org/10.1007/s11172-018-2199-z

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