Effect of Substituents in the Pentafluorobenzoate and 2,3,4,5- and 2,3,5,6-Tetrafluorobenzoate Anions on the Structure of Cadmium Complexes

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New cadmium 2,3,4,5-tetrafluorobenzoate (6HTfb) and 2,3,5,6-tetrafluorobenzoate (4Htfb) complexes, [Cd(6HTfb)(H2O)3]n·(6HTfb)·2nH2O (I), [Cd3(Phen)2(6HTfb)6] (II, Phen = 1,10-phenanthroline), [Cd2(Phen)2(4Htfb)4]n·2nH2O (III), and [Cd(Phen)2(4Htfb)2] (IV), were synthesized. Analysis of the obtained results and published data demonstrated that a decrease in the number of fluorine substituents is unfavorable for the formation of coordination polymers comprising stacked alternating fluorinated and nonfluorinated aromatic moieties. In the case of 2,4,5-trifluorobenzoate complex, a typical trivial structure of the binuclear cadmium complex with ligand-shielded metal core is formed. The synthesis of 2,3,4,5- and 2,3,5,6-tetrafluorobenzoate complexes produced an intermediate situation and demonstrated that the structure of complex formation products is affected by not only the number, but also the positions of fluorine substituents. Using quantum chemical calculations, it was shown that the formation of coordination polymers requires a molecular precursor with a Chinese lantern structure stable in solutions, while the formation of unusual flattened binuclear complexes with additionally coordinated water molecules requires doubly bridged binuclear complexes able to switch to a conformation with exposed coordinatively unsaturated metal centers.

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作者简介

M. Shmelev

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences

Email: sidorov@igic.ras.ru
俄罗斯联邦, Moscow

G. Razgonyaeva

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences

Email: sidorov@igic.ras.ru
俄罗斯联邦, Moscow

D. Yambulatov

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences

Email: sidorov@igic.ras.ru
俄罗斯联邦, Moscow

A. Starikov

Research Institute of Physical and Organic Chemistry, Southern Federal University

Email: sidorov@igic.ras.ru
俄罗斯联邦, Rostov-on-Don

A. Sidorov

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: sidorov@igic.ras.ru
俄罗斯联邦, Moscow

I. Eremenko

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences

Email: sidorov@igic.ras.ru
俄罗斯联邦, Moscow

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2. Fig. 1. Fragment of the polymer chain of compound I. Solvate water molecules are not shown. The dotted lines show hydrogen bonds.

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3. Fig. 2. Illustration of the angles and distances under consideration in Table 4.

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4. Fig. 3. Structure of molecule II.

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5. Fig. 4. Fragment of the crystal packing of complex II. Only aromatic fragments involved in π···π interactions are shown.

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6. Fig. 5. Fragment of the polymer chain of complex III. Projections along the axes b (a) and a (b) are shown.

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7. Fig. 6. Structure of molecule IV.

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8. Fig. 7. Spatial structure of the dimeric 2,3,4,5-tetrafluorobenzoate complex of cadmium with 1,10-phenanthroline and its bis-aquacomplex according to DFT calculations in various approximations. Hydrogen atoms are shown only in water molecules.

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9. Fig. 8. Some bond lengths in cadmium complexes according to quantum chemical calculations: [Cd2(H2O)2(Chep)2(µ-6Htfb)2(6Htfb)2] (a), [Cd2(Ph)2(µ-6Htfb)2(6Htfb)2] (b), [Cd2(Ph)2(µ-Pfb)4] (in).

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