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Russian Journal of Coordination Chemistry

, Volume 44, Issue 12, pp 733–737 | Cite as

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

  • A. V. VologzhaninaEmail author
  • E. N. Zorina-Tikhonova
  • A. S. Chistyakov
  • A. A. Sidorov
  • A. A. Korlyukov
  • I. L. Eremenko
Article
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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.

Keywords:

zinc(II) complexes Voronoi–Dirichlet polyhedra periodic DFT calculations 
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Notes

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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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • A. V. Vologzhanina
    • 1
    Email author
  • E. N. Zorina-Tikhonova
    • 2
  • A. S. Chistyakov
    • 2
  • A. A. Sidorov
    • 2
  • A. A. Korlyukov
    • 1
  • I. L. Eremenko
    • 1
    • 2
  1. 1.Nesmeyanov Institute of Organoelement Compounds, Russian Academy of SciencesMoscowRussia
  2. 2.Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesMoscowRussia

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