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Intermolecular Interactions in Crystals of the Photosensitive Coordination Compounds of Zinc(II)

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Abstract

The distribution of the electron density function in crystals of {[ZnBpe(Me2Mal)] · H2O}n (I) and [Zn(H2O)4Bpe2](HEt2Mal)2 (II) is obtained by the periodic DFT calculations. Under UV irradiation, compounds I and II transform into [Zn(Bpe)(Me2Mal)]2[Zn2(Тpcb)(Me2Mal)2] · H2O and {[Zn(H2O)4(Bpe)2]0.15[Zn(H2O)4(Tpcb)]0.85(HEt2mMal)4} (Bpe is 1,2-bis(4-pyridine)ethylene, Тpcb is 1,2,3,4-tetrakis(4-pyridine)cyclobutane, H2Me2Mal is dimethylmalonic acid, and H2Et2Mal is diethylmalonic acid), respectively. An analysis of intermolecular contacts using Bader’s “Atoms-in-Molecules” theory shows the bonding route and bond critical point between the carbon atoms of the adjacent 1,2-bis(4-pyridine)ethylene molecules. It is established that the common surface of the Voronoi–Dirichlet molecular polyhedra between the photosensitive fragments can serve as a criterion for the possible participation of the molecules in solid-phase photoinduced reactions.

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ACKNOWLEDGMENTS

The DFT calculations and crystal chemical analysis were supported by the Russian Science Foundation (project no. 17-13-01442). The synthesis of the compounds was supported by the Russian Foundation for Basic Research (project no. 16-33-60179). A.A. Korlyukov is grateful to the Samara Center for Theoretical Materials Science (Samara, Russian Federation) for presented computational sources.

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Authors and Affiliations

  1. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Moscow, Russia

    A. V. Vologzhanina, A. A. Korlyukov & I. L. Eremenko

  2. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    E. N. Zorina-Tikhonova, A. S. Chistyakov, A. A. Sidorov & I. L. Eremenko

Authors
  1. A. V. Vologzhanina
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  2. E. N. Zorina-Tikhonova
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  3. A. S. Chistyakov
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  4. A. A. Sidorov
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  5. A. A. Korlyukov
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  6. I. L. Eremenko
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Correspondence to A. V. Vologzhanina.

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Translated by E. Yablonskaya

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Vologzhanina, A.V., Zorina-Tikhonova, E.N., Chistyakov, A.S. et al. Intermolecular Interactions in Crystals of the Photosensitive Coordination Compounds of Zinc(II). Russ J Coord Chem 44, 733–737 (2018). https://doi.org/10.1134/S1070328418100111

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  • DOI: https://doi.org/10.1134/S1070328418100111

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