Synthesis, spectral, crystal structures, Hirshfeld surface analysis and DFT studies on phenylmercury(II) dithiocarbamate complexes and their utility for the preparation of mercury sulfide nanoparticles

Selvaganapathi, Pandurangan; Thirumaran, S.; Ciattini, Samuele

doi:10.1016/j.molstruc.2017.07.071

Cited by 12 publications

(8 citation statements)

References 39 publications

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“…2.05 eV from decomposition of [PhHg{S 2 C(CH 2 Fu) 2 } 2 (Fu = furyl) in EN at 116 °C for 15 min. 422 As far as we are aware, this is the only reported example of the thermal decomposition of this class of complex and, given this promising initial result, there is scope to develop these complexes as SSPs.…”

Section: Groupmentioning

confidence: 88%

Dithiocarbamate Complexes as Single Source Precursors to Nanoscale Binary, Ternary and Quaternary Metal Sulfides

2021

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Nanodimensional metal sulfides are a developing class of low-cost materials with potential applications in areas as wide-ranging as energy storage, electrocatalysis, and imaging. An attractive synthetic strategy, which allows careful control over stoichiometry, is the single source precursor (SSP) approach in which well-defined molecular species containing preformed metal–sulfur bonds are heated to decomposition, either in the vapor or solution phase, resulting in facile loss of organics and formation of nanodimensional metal sulfides. By careful control of the precursor, the decomposition environment and addition of surfactants, this approach affords a range of nanocrystalline materials from a library of precursors. Dithiocarbamates (DTCs) are monoanionic chelating ligands that have been known for over a century and find applications in agriculture, medicine, and materials science. They are easily prepared from nontoxic secondary and primary amines and form stable complexes with all elements. Since pioneering work in the late 1980s, the use of DTC complexes as SSPs to a wide range of binary, ternary, and multinary sulfides has been extensively documented. This review maps these developments, from the formation of thin films, often comprised of embedded nanocrystals, to quantum dots coated with organic ligands or shelled by other metal sulfides that show high photoluminescence quantum yields, and a range of other nanomaterials in which both the phase and morphology of the nanocrystals can be engineered, allowing fine-tuning of technologically important physical properties, thus opening up a myriad of potential applications.

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Section: Groupmentioning

confidence: 88%

Dithiocarbamate Complexes as Single Source Precursors to Nanoscale Binary, Ternary and Quaternary Metal Sulfides

2021

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“…Molecular orbitals, especially the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) play an important role that governs the chemical reactivity of the system . The energy gap between HOMO and LUMO determines the kinetic stability, chemical hardness, and chemical reactivity; it further provides an overall understanding of the reaction pathway and molecular activity of the complex.…”

Section: Resultsmentioning

confidence: 99%

Smart Colorimetric Chemosensors for Multi‐Analyte Signaling: Recognition of Heavy Metal Ions in an Aqueous Medium and DFT Studies

2020

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A Schiff's base colorimetric chemosensors R1–R3 consist of carbohydrazide, and heterocyclic aldehydes have been designed and synthesized for sensing of heavy metal ions. Synthesized receptors were well characterized by various standard spectroscopic techniques. The receptor R1 exhibited multi‐ion selectivity for Cd2+, Hg2+, Pb2+, Cu2+ ions and showed lowest detection limit of 1.9 ppb, for Cd2+ & Hg2+ ions. The receptors R2 and R3 displayed dual ion selectivity (R2 for Hg2+, Cu2+, and R3 for Cu2+, AsO2– ions) in an aqueous medium at ppb levels. The UV–Vis and colorimetric studies confirmed the selectivity and sensitivity of chemosensors R1–R3 in the presence of other interfering metal ions. Further, using the B–H plot, FT‐IR, and mass analysis data, the binding modes, stoichiometric ratios of receptors R1–R3 with the metal ions were investigated. The estimated association constant values were found to be 104 to 105 M–1/M–2. The experimental results are well concordant with that of calculated theoretical DFT results. The receptors R1–R3 exhibited good sensitivity and selectivity compared to literature reports and successfully demonstrated for test strip applications.

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“…Molecular orbitals mainly the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) play an important role that controls the chemical stability of the system. [32] Theoretically estimated HOMO, LUMO levels, and energy band gap of all molecules in methanol solvent are provided in Figure 11. We observe that the nature of charge transfer occurring in the system is of π-π* type of transition mainly involving HOMO and LUMO orbitals.…”

Section: Dft Studiesmentioning

confidence: 99%

Design and Synthesis of New Bithiophene Based Planar AIE Red Light Emitters: A Detailed Theoretical and Experimental Analysis**

2022

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Bithiophene core with −CN substituted pyrazole and imidazole side chains yielding B1, B2, and B3 have been designed and synthesized viz Schiff's base condensation reaction. Molecules, at their solid‐state exhibited red‐light emission supporting AIE mechanism. The series exhibited the highest relative quantum yield of value 18.66 % by B1 with the lowest recorded for B3 exhibiting 2.4 %. DFT results reveal the synthesized molecules at their optimized ground state adopt a planar structure. Theoretical calculation further validates the molecules to adopt a slip‐stacking type of molecular packing arrangement at its condensed state, conducive for AIE. A large π‐π stacking distance between the lattice plane of 3.4 Å, 3.6 Å and 3.5 Å possessed by B1, B2, and B3 respectively, favors AIE. Computational calculation on electron and hole reorganization energy reveals the effective role of two −CN groups in altering the hole mobility in comparison with the other molecules in the series.

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Synthesis, spectral, crystal structures, Hirshfeld surface analysis and DFT studies on phenylmercury(II) dithiocarbamate complexes and their utility for the preparation of mercury sulfide nanoparticles

Cited by 12 publications

References 39 publications

Dithiocarbamate Complexes as Single Source Precursors to Nanoscale Binary, Ternary and Quaternary Metal Sulfides

Dithiocarbamate Complexes as Single Source Precursors to Nanoscale Binary, Ternary and Quaternary Metal Sulfides

Smart Colorimetric Chemosensors for Multi‐Analyte Signaling: Recognition of Heavy Metal Ions in an Aqueous Medium and DFT Studies

Design and Synthesis of New Bithiophene Based Planar AIE Red Light Emitters: A Detailed Theoretical and Experimental Analysis**

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