Coordination of methylene blue to group 11 and 12 transition metals: A DFT study

Silva, Talis Uelisson da; Silva, Everton Tomaz da; Machado, Sérgio de Paula

doi:10.1016/j.ica.2019.02.026

Cited by 8 publications

(7 citation statements)

References 15 publications

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“… 61 The interaction of the MB cation is reported to occur via the central nitrogen atom, but some authors also assume the effect to be shared between both heteroatoms of the central cycle (here N and S). 55 , 58 , 62 …”

Section: Resultsmentioning

confidence: 99%

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Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives

et al. 2022

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Section: Resultsmentioning

confidence: 99%

“…Hubenko et al described an increase in the activity of nanoparticle systems upon complexation with MB . The interaction of the MB cation is reported to occur via the central nitrogen atom, but some authors also assume the effect to be shared between both heteroatoms of the central cycle (here N and S). ,, …”

Section: Resultsmentioning

confidence: 99%

Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives

et al. 2022

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“…[1] Experimental and theoretical studies have shown that MB + is a poor ligand and can only form complexes by coordinating with metal centers via the phenothiazine ring N atom. [6] A qualitative molecular orbital (MO) diagram [1] validates the phenothiazine ring N atom's donor weakness since its in-plane lone pair is significantly below the frontier MO region. [1] The lowest unoccupied MO is instead an available π* level, favoring the N atom reduction to an amide, with the system puckering due to the loss of aromaticity.…”

Section: Introductionmentioning

confidence: 91%

“…Thus, the results reveal that the MB + is a unique and poor coordinating ligand and can only bind to selected metal ions through the phenothiazinium ring nitrogen. [6] The complexes in which MB + is expected to bind to metal centers through soft sulfur produce salts with formulas like MB(MCl 2 ), MB(MCl 3 ), and (MB) 2 [MCl 4 ], in which it behaves solely as a cation with no coordination bond. [11] The intrinsic nature of the material is impacted by secondary interactions such as π-stacking in their supramolecular assembly.…”

Section: Introductionmentioning

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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“…There are limited studies of metal salts of cationic PTZ‐derived molecules on this matter in the literature 27–31 . Zhang et al succeeded the submicrometer 1D supramolecular [HgCl 2 (PTZ)] 2 .HgCl 2 rods with the interaction of the PTZ molecules with HgCl 2 27 .…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic and electrochemical characterizations of copper complexes with thionine, azure C and azure A

Bayındır,

Ersin,

Nazır

et al. 2024

Applied Organom Chemis

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Structures held together by secondary interactions such as intramolecular or intermolecular hydrogen bonding, electrostatic and π–π interaction without covalent bonds can exhibit new properties such as high orientation, optoelectronics, biocompatibility and reversibility (self‐renewal). Recently, interest has been growing surrounding novel molecules fashioned through non‐covalent interactions. These molecules have garnered attention due to their significant roles in both physical and chemical applications. However, the formation of complexes between cationic phenothiazine derivative dyes, commonly employed in electrochemical studies, and diverse metal groups presents a challenge. Therefore, the existing literature contains only a scant number of studies concerning the formation of phenothiazine complexes with metal salts. In this study, metal complexes of thionine, azure C and azure A with copper(II) chloride were prepared using two steps: dissolving and then slow evaporation of dyes‐copper(II) chloride in acetonitrile. Besides the theoretical computations, thermal, spectral, electrochemical and fluorescence techniques were performed to determine the characteristics of the monoclinic crystals of Cu–dyes complexes. Cl− ion in the dyes and copper(II) chloride conjugated to form [CuCl3]−, then this anion electrostatically bound to cationic phenothiazine ring bond to be phenothiazine+[CuCl3]−. Cu–dye complexes showed interestingly high electron transportation. In addition, prepared Cu–dye complexes have a great potential to be used in optical and spectral applications with extraordinary behaviour of their spectral and fluorescence features.

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Coordination of methylene blue to group 11 and 12 transition metals: A DFT study

Cited by 8 publications

References 15 publications

Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives

Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives

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

Spectroscopic and electrochemical characterizations of copper complexes with thionine, azure C and azure A

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