Surface enhanced Raman scattering, electronic spectrum, natural bond orbital, and mulliken charge distribution in the normal modes of diethyldithiocarbamate copper (II) complex, [Cu(DDTC)2]

Soto, Claudio A. Telléz; Costa, A.C.; Ramos, J.M.; Vieira, Lucia; Rost, Nathanne Cristina Vilela; Versiane, O.; Rangel, João Lucas; Mondragón, M.A.; Raniero, Leandro; Martin, Aírton Abrahão

doi:10.1016/j.saa.2013.07.083

Cited by 29 publications

(5 citation statements)

References 12 publications

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“…Figure 2 a exhibits normal Raman (NR) for the solid state of DDTC, and the SERS spectra of DTTC, DDTC-Zn 2+ , and DDTC-Cu 2+ on AuNPs. Our spectra appear consistent with that in the previous report [ 24 ]. Notably, the vibrational band at ~1490 cm −1 was prominently blueshifted to ~1504 cm −1 , as marked in red arrows in the case of DDTC-Cu 2+ .…”

Section: Resultssupporting

confidence: 93%

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Interaction between Diethyldithiocarbamate and Cu(II) on Gold in Non-Cyanide Wastewater

Nguyen

Zoh

et al. 2017

Sensors

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A surface-enhanced Raman scattering (SERS) detection method for environmental copper ions (Cu2+) was developed according to the vibrational spectral change of diethyldithiocarbamate (DDTC) on gold nanoparticles (AuNPs). The ultraviolet-visible (UV-Vis) absorption spectra indicated that DDTC formed a complex with Cu2+, showing a prominent peak at ~450 nm. We found Raman spectral changes in DDTC from ~1490 cm−1 to ~1504 cm−1 on AuNPs at a high concentration of Cu2+ above 1 μM. The other ions of Zn2+, Pb2+, Ni2+, NH4+, Mn2+, Mg2+, K+, Hg2+, Fe2+, Fe3+, Cr3+, Co2+, Cd2+, and Ca2+ did not produce such spectral changes, even after they reacted with DDTC. The electroplating industrial wastewater samples were tested under the interference of highly concentrated ions of Fe3+, Ni2+, and Zn2+. The Raman spectroscopy-based quantification of Cu2+ ions was able to be achieved for the wastewater after treatment with alkaline chlorination, whereas the cyanide-containing water did not show any spectral changes, due to the complexation of the cyanide with the Cu2+ ions. A micromolar range detection limit of Cu2+ ions could be achieved by analyzing the Raman spectra of DDTC in the cyanide-removed water.

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Section: Resultssupporting

confidence: 93%

“…Plasmonic nanoparticle-mediated SERS has been employed to detect hazardous species, such as heavy metal ions, in environmental samples [ 23 ]. The SERS spectrum of the DDTC-Cu 2+ complex has recently been reported in a combination of quantum mechanical calculations [ 24 ].…”

Section: Introductionmentioning

confidence: 99%

Interaction between Diethyldithiocarbamate and Cu(II) on Gold in Non-Cyanide Wastewater

Nguyen

Zoh

et al. 2017

Sensors

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“…To further determine whether the measured UV absorption graph is that of NaEt 2 DTCS, a related calculation was carried out. 31 The main absorption peaks in the calculated results are 251 and 324 nm ( Figure 3 ), whose difference is 10 and 3 nm from the experimental value determined separately. They are the results of transition from the ground state (S0) to different excited states (for S4, S5, S19, and S20 shown in Figure 3 , refer to their structures in Figure S10 ).…”

Section: Resultsmentioning

confidence: 75%

“…To further determine whether the measured UV absorption graph is that of NaEt 2 DTCS, a related calculation was carried out . The main absorption peaks in the calculated results are 251 and 324 nm (Figure ), whose difference is 10 and 3 nm from the experimental value determined separately.…”

Section: Resultsmentioning

confidence: 99%

Reaction Pathway and Selectivity Control of Tetraethyl Thiuram Disulfide Synthesis with NaHCO₃ as a pH Regulator

Tian

Wang

et al. 2020

ACS Omega

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The selectivity of a chemical reaction is related to the effective utilization of raw materials as well as the cleanliness and economy of the process. Herein, it has been first proposed to synthesize tetraethyl thiuram disulfide (TETD) with sodium bicarbonate as the pH regulator with a reaction selectivity of ∼100%. The existence of a reaction intermediate, a sodium salt of diethyl dithiocarbamoylsulfenic acid (NaEt 2 DTCS), has been proved by experiments and theoretical calculations. The results indicate that TETD can not only be generated from NaEt 2 DTCS oxidized by H 2 O 2 directly, but also from the conjugation of NaEt 2 DTC and NaEt 2 DTCS generated in the first stage of oxidation meanwhile. Accordingly, an oxidation reaction pathway has been proposed. The reaction selectivity with NaHCO 3 or CO 2 as the pH regulator has been compared, and the selectivity control mechanism is discussed. At relatively higher pH values with NaHCO 3 as the pH regulator, peroxidation could be almost avoided.

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“…The further assignments are based on the percentage deviation of the geometric parameter (PDPG) analysis. [22][23][24] All the experimental Raman bands come from the deconvoluted spectra showed in Fig. 2.…”

Section: Experimental and Calculated Hydroxyproline And Proline Bandsmentioning

confidence: 99%

DFT:B3LYP/3-21G theoretical insights on the confocal Raman experimental observations in skin dermis of healthy young, healthy elderly, and diabetic elderly women

et al. 2016

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In the confocal Raman spectra of skin dermis, the band area in the spectral region of proline and hydroxyproline varies according to the age and health condition of the volunteers, classified as healthy young women, healthy elderly women, and diabetic elderly women. Another observation refers to the intensity variation and negative Raman shift of the amide I band. To understand these effects, we adopted a model system using the DFT/B3LYP:3-21G procedure, considering the amino acid chain formed by glycine, hydroxyproline, proline, and alanine, which interacts with two and six water molecules. Through these systems, polarizability variations were analyzed to correlate its values with the observed Raman intensities of the three groups of volunteers and to assign the vibrational spectra of the skin dermis. As a way to correlate other experimental trends, we propose a model of chemical reaction of water interchange between the bonding amino acids, in which water molecules are attached with glucose by hydrogen bonds. The theoretical results are in accordance with the observed experimental trends.

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Surface enhanced Raman scattering, electronic spectrum, natural bond orbital, and mulliken charge distribution in the normal modes of diethyldithiocarbamate copper (II) complex, [Cu(DDTC)2]

Cited by 29 publications

References 12 publications

Interaction between Diethyldithiocarbamate and Cu(II) on Gold in Non-Cyanide Wastewater

Interaction between Diethyldithiocarbamate and Cu(II) on Gold in Non-Cyanide Wastewater

Reaction Pathway and Selectivity Control of Tetraethyl Thiuram Disulfide Synthesis with NaHCO₃ as a pH Regulator

DFT:B3LYP/3-21G theoretical insights on the confocal Raman experimental observations in skin dermis of healthy young, healthy elderly, and diabetic elderly women

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Surface enhanced Raman scattering, electronic spectrum, natural bond orbital, and mulliken charge distribution in the normal modes of diethyldithiocarbamate copper (II) complex, [Cu(DDTC)2]

Cited by 29 publications

References 12 publications

Interaction between Diethyldithiocarbamate and Cu(II) on Gold in Non-Cyanide Wastewater

Interaction between Diethyldithiocarbamate and Cu(II) on Gold in Non-Cyanide Wastewater

Reaction Pathway and Selectivity Control of Tetraethyl Thiuram Disulfide Synthesis with NaHCO3 as a pH Regulator

DFT:B3LYP/3-21G theoretical insights on the confocal Raman experimental observations in skin dermis of healthy young, healthy elderly, and diabetic elderly women

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Reaction Pathway and Selectivity Control of Tetraethyl Thiuram Disulfide Synthesis with NaHCO₃ as a pH Regulator