DFT characterization of 1-acetylpiperazinyl-dithiocarbamate ligand and its transition metal complexes

Beyramabadi, S. Ali; Morsali, Ali; Vahidi, S. Hooman

doi:10.1134/s0022476612040087

Cited by 16 publications

(6 citation statements)

References 34 publications

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“…On CdSe, the ∼2.96 Å bond distance between the two S atoms of a N-CS 2 –1 free ligand is a poor match to the 4.30 Å distance between adjacent Cd atoms and the 2.64 Å distance between adjacent Cd and Se atoms . To evaluate the most likely bonding geometry of DTC molecules on CdSe, we calculated the relative energies of various DTC adducts with a Cd 10 Se 10 cluster using Gaussian 09 .…”

Section: Resultsmentioning

confidence: 99%

Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands

Tan

Jin

Hamers

2013

ACS Appl. Mater. Interfaces

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Organic ligands are widely used to enhance the ability of CdSe quantum dots (QDs) to resist photodegradation processes such as photo-oxidation. Because long alkyl chains may adversely affect the performance of QD devices that require fast and efficient charge transfer, shorter aromatic ligands are of increasing interest. In this work, we characterize the formation of phenyl dithiocarbamate (DTC) adducts on CdSe surfaces and the relative effectiveness of different para-substituted phenyl dithiocarbamates to enhance the aqueous photostability of CdSe QDs on TiO2. Optical absorption and photoluminescence measurements show that phenyl DTC ligands can be highly effective at reducing QD photocorrosion in water, and that ligands bearing electron-donating substituents are the most effective. A comparison of the QD photostability resulting from use of ligands bearing DTC versus thiol surface-binding groups shows that the DTC group provides greater QD photostability. Density functional calculations with natural bond order analysis show that the effectiveness of substituted phenyl DTC results from the ability of these ligands to remove positive charge away from the CdSe and to delocalize positive charge on the ligand.

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Section: Resultsmentioning

confidence: 99%

Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands

Tan

Jin

Hamers

2013

ACS Appl. Mater. Interfaces

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“…Scheme 1 demonstrates the dithiocarbamate (a, b, and c) and dithioureide (d) tautomeric forms. They have versatile binding abilities and form complexes with most transition metals [21,22,23]. algaecides and NO-trapping agents [24,25,26].…”

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confidence: 99%

Removal efficiency of Pb, Cd, Cu and Zn from polluted water using dithiocarbamate ligands

Abu‐El‐Halawa

Zabin

2017

Journal of Taibah University for Science

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Presently, there is increased attention and focus on heavy metals, which are becoming one of the most serious environmental problems due to their adverse health effects. These toxic heavy metals are not easily degraded and require removal from polluted water to protect people and the environment. The purpose of this work was to prepare two types of dithiocarbamate ligands, one aliphatic (diethyldithiocarbamate) and the other aromatic (diphenyldithiocarbamate), and to use them as chelators to remove Pb, Cd, Cu and Zn from polluted water. Dithiocarbamates were selected because they have good binding ability and can precipitate metal ions as complexes.The metal removal efficiency is compared between both ligands and also compared to the efficiency of activated carbon in an adsorption process to remove the same metals.The investigation results indicated that the diphenyldithiocarbamate ligand was more efficient in removing the studied metals than the diethyldithiocarbamate analogues.Additionally, the metal removal efficiency of the diphenyldithiocarbamate ligand was more effective than using the activated carbon method.

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“…Dithiocarbamate ligands are known to be flexible ligands that are able to form diverse types of complexes and be able to stabilize transition metal in various oxidation states [4,5]. They may possess electrochemical and optical properties because of their redox behaviour and strong coordination ability [6].…”

Section: Discussionmentioning

confidence: 99%

Crystal structure of sodium morpholine-4-carbodithioate, (C₅H₁₂NNaO₃S₂)

Solomane

Ajibade

Omondi

2019

Zeitschrift Für Kristallographie - New Crystal Structures

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DFT characterization of 1-acetylpiperazinyl-dithiocarbamate ligand and its transition metal complexes

Cited by 16 publications

References 34 publications

Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands

Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands

Removal efficiency of Pb, Cd, Cu and Zn from polluted water using dithiocarbamate ligands

Crystal structure of sodium morpholine-4-carbodithioate, (C₅H₁₂NNaO₃S₂)

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DFT characterization of 1-acetylpiperazinyl-dithiocarbamate ligand and its transition metal complexes

Cited by 16 publications

References 34 publications

Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands

Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands

Removal efficiency of Pb, Cd, Cu and Zn from polluted water using dithiocarbamate ligands

Crystal structure of sodium morpholine-4-carbodithioate, (C5H12NNaO3S2)

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Crystal structure of sodium morpholine-4-carbodithioate, (C₅H₁₂NNaO₃S₂)