Coordination chemistry of mercury-containing anticrowns. Synthesis and structures of the complexes of cyclic trimeric perfluoro-o-phenylenemercury with ethanol, THF and bis-2,2′-tetrahydrofuryl peroxide

Tikhonova, I. A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Korlyukov, Alexander A.; Petrovskii, P. V.; Klemenkova, Zinaida S.; Shur, V. B.

doi:10.1016/j.jorganchem.2009.03.046

Cited by 28 publications

(25 citation statements)

References 31 publications

(17 reference statements)

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“…Those properties are usually encountered in systems stabilized by noncovalent interactions such as electrostatic, dispersion interactions or very weak hydrogen or halogen bonds [74][75][76][77]. Similar topological characteristics for multicentre cooperative bonding of electron-rich guest molecule with mercury atoms of macrocycle 1 were observed in hostguest complexes with oxygen or phosphorus containing compounds [16,24]. This allows us to suggest that energy of interaction of macrocycle with guest molecules is comparable to that in stacked dimers of macrocycles.…”

Section: Struct Chemsupporting

confidence: 62%

“…Thus, the macrocycle 1 was found to be able to interact with both anions [9][10][11][12][13] and neutral electron-rich molecules (see reviews [4,8,14] and recent studies cited in Refs. [15][16][17][18][19][20][21][22][23][24]). Coordination ability of 1 was utilized for molecular recognition in catalysis and organic synthesis [25][26][27], as well as for various ion-sensitive material chemistry, supramolecular self-assembly and design of crystalline materials [8,14].…”

Section: Introductionmentioning

confidence: 99%

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Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis

et al. 2015

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Macrocyclic polydentate Lewis acids are of ongoing interest owing to their ability for molecular recognition of anions; however, deep understanding of the nature of supramolecular bonding in their crystals is still lacking. To solve this problem, we have analysed four polymorphic modifications A-D of cyclic trimeric perfluoro-ortho-phenylene mercury (1) by quantum chemical calculations of intermolecular pair interactions energy. In all polymorphs, the main structural motif is stacked columns, which are further connected to a three-dimensional structure with either ladder-shape interactions between parallel macrocycles or T-shape interactions between nearly perpendicular macrocycles. Both arrangements contribute almost equally to the stabilization of the crystal structure. According to DFT computational study of isolated dimers that correspond to the most energetically favourable molecular pairs, and topological analysis of electron density distribution, the stabilization of these dimers is governed by HgÁÁÁC and CÁÁÁC interactions.Significant contribution also comes from FÁÁÁC and HgÁÁÁF interactions, while the role of mercurophilic interactions and FÁÁÁF contacts seems negligible. Statistical analysis of crystal structures of host-guest complexes of the macrocycle 1 using Voronoi polyhedra and Hirshfeld surfaces showed the same types of intermolecular interactions to be responsible for stabilization of its polymorphs and cocrystals.

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Section: Struct Chemsupporting

confidence: 62%

Section: Introductionmentioning

confidence: 99%

Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis

et al. 2015

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“…Such estimation is based on the usage of above-mentioned correlation (I). The correlation (I) was proposed initially for hydrogen bonds; however, it works with sufficient accuracy for almost any bonds characterized by positive value of the ∇ 2 ρ(r) (e.g., in the case of M-X bond, M = main group or transition metal and X = N, O, C or halogen) [33][34][35]. Thus, we apply this methodology to study the electron structure of complexes containing hexacoordinated tin atom.…”

Section: Introductionmentioning

confidence: 99%

Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV)

et al. 2015

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The results of detailed experimental and theoretical study of chemical intra-and intermolecular bonding of salicyl hydrazone complex with SnCl 3 are described. The chemical bonding pattern in the crystal and isolated molecule is described in terms of Bader's "Atoms in Molecules" (AIM) theory. Analysis of AIM charges has revealed that amount of charge transferred from ligand to SnCl 3 moiety is equal to ≈ 0.3 e that leads to significant redistribution of bond lengths as compared to other tin(IV) salicyl hydrazonates. Comparison of geometry and characteristics of electron density distribution indicates the weakening of coordination Sn-O and Sn-N bonds in isolated molecule in comparison with crystal up to 10 kcal/mol. This effect was explained by the intermolecular H···Cl bonding. According to the Hirshfeld surface analysis, these interactions have the most pronounced contribution to the crystal packing energy. The significance of the present article lies in both the detailed inspection of the crystal packing effect on the coordination bonds of the tin(IV) atom and intermolecular interactions governing the supramolecular self-assembly of hydrogen-bonded chains by means of specific interactions and π···π stacking.

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“…Thus far, there is only one compound crystallographically characterized featuring a THFPO group reported by Shur and coworkers, containing mercury atoms with the chemical formula {[(o-C 6 F 4 Hg) 3 ] 2 (THFPO)} [42], whose O-O bond distance is similar to 2. In the former case, the oxygen atoms from the THF molecules cooperatively bind to the mercury centers, whereas in 2 they tether covalently to the Cu atoms.…”

Section: Crystal Structure Of [Cu 2 (Ben) 4 ·2thf-(η 1 -O 2 )] ∞ (2)mentioning

confidence: 99%

Synthesis and Crystal Structure of a Copper(II) Benzoate Complex Bearing a Bis-2,2′-Tetrahydrofuryl Peroxide Moiety

et al. 2018

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Complex [Cu 2 (ben) 4 ·2THF−(η 1 -O 2 )] ∞ (2) (ben = C 6 H 5 CO 2 − benzoate; THF = tetrahydrofuran) was isolated when a solution of Cu 2 (ben) 4 ·2THF (1) in THF upon natural sunlight irradiation yields crystals suitable for single-crystal X-ray diffraction analysis. 2, crystallized in the C2/c monoclinic space group, Z = 8, V = 3394.2 (4) Å 3 , and the unit cell parameters a = 9.7935 (7) Å, b = 19.0055 (13) Å, c = 18.2997 (13) Å, α = 90°, β = 94.7996 (11)º and γ = 90°. This is the first example of a polymeric copper(II) carboxylate compound stabilizing a peroxo group via its apical ligand (THF molecule). Additionally, 2 was also characterized by elemental analysis, Fourier-transformed infrared spectroscopy (FTIR) and Raman spectroscopy. Graphical AbstractUpon sunlight irradiation a solution of Cu 2 (ben) 4 ·2THF (ben = C 6 H 5 CO 2 − , benzoate; THF = tetrahydrofuran) in THF yields [Cu 2 (ben) 4 ·2THF-(η 1 -O 2 )] ∞ as a polymeric copper(II) carboxylate compound stabilizing a peroxo group via its apical ligand (THF molecule).

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Coordination chemistry of mercury-containing anticrowns. Synthesis and structures of the complexes of cyclic trimeric perfluoro-o-phenylenemercury with ethanol, THF and bis-2,2′-tetrahydrofuryl peroxide

Cited by 28 publications

References 31 publications

Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis

Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis

Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV)

Synthesis and Crystal Structure of a Copper(II) Benzoate Complex Bearing a Bis-2,2′-Tetrahydrofuryl Peroxide Moiety

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