Synthesis, Crystal Structure, and Thermal Properties of Metal-Containing Ionic Liquids with Spiro Cations: (Spiro)2MCl4 (Spiro = 2,8-Dioxo-5-azoniaspiro[4.5]decane or 2-Oxo-5-azoniaspiro[4.4]nonane, M = Mn, Ni, Co)

Zakharov, M. A.; Vyatchanina, E. A.; Иванов, А. С.; Bykov, M. A.; Карпова, Е. В.; Paseshnichenko, K. A.; Aslanov, L. A.

doi:10.1134/s1070328421090098

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“…The single crystal of complexes with appropriate size were grown either by slow evaporation of the respective solution under normal conditions or soft grinding method. In the solution approach, following the literature procedure [37] the salt of the respective metal ion and MB + were dissolved in a single solvent and the reaction mixture was allowed to evaporate at room temperature. In the soft grinding approach, [38] the respective metal salt and MB + were grinded together with the addition of a few drops of volatile solvents till the color of the mixture changed, the mixture was collected and dissolved in an appropriate solvent for crystallization.…”

Section: Methodsmentioning

confidence: 99%

Crystal Structure, Spectroscopic Studies and Supramolecular Chemistry, DFT Based Electronic and Optical Properties of Salts of Methylene Blue with Tetrahedral Anions

Ullah

Xiang

et al. 2023

ChemistrySelect

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The Fe(III), Ni(II) and Zn(II) salts were treated with MB+ to obtain metal complexes MB[FeCl4], (MB)2[NiCl4], MB(ClO4) and to explore the coordination behavior of the organic cation. Crystals were grown by soft grinding and solution techniques. The resultant compounds were fully characterized by UV‐visible spectroscopy, TGA, single crystal and powder XRD. UV‐Visible, Frontier molecular orbital, Density of states, Molecular electrostatic potentials, and band gap were estimated theoretically by DFT. The purity and crystallinity of material was measured with the help of powder X‐ray diffraction analysis while their thermal stability was measured with the help of thermogravimetric analysis. DFT study revealed that the chlorinated metal center helps to stabilize the HOMO and LUMO values which are ultimately responsible for the lower energy gap. Complex (MB)2[NiCl4] has the lowest bandgap 0.48 eV which is due to the presence of one extra MB+ and also due to the electron‐rich nature of Ni(II). The crystal structure of all compounds is stabilized by strong electrostatic, hydrogen bonding, π‐π‐stacking and other short‐interactions. Molecular electrostatic potentials ESP surface shows that chlorinated metal centers are electron rich in nature and more electron density are found in ClO4- ${{ClO}_{4}^{-}}$ center. The supramolecular chemistry of the resultant solids is discussed in detail.

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Section: Methodsmentioning

confidence: 99%