scholarly journals DFT calculations and electrochemical studies on azulene ligands for heavy metal ions detection using chemically modified electrodes

2018 ◽  
Vol 8 (1) ◽  
pp. 73-85
Author(s):  
Amalia Stefaniu ◽  
Maria-Daniela Pop ◽  
Georgiana-Luiza Arnold ◽  
Liviu Birzan ◽  
Lucia Pintilie ◽  
...  

A computational study on three related derivatives of 5-[(azulen-1-yl)methylene]-2-thioxoimidazolidin-4-one was conducted using density functional theory by calculating a series of molecular descriptors and properties of their optimized geometries (electrostatic and local ionization potentials, molecular frontier orbitals, etc.). Thermodynamic properties (zero-point energy, enthalpy, constant volume heat capacity, entropy and Gibbs energy) for these derivatives have been calculated and related to ligands electrochemical behavior. Reduction and oxidation potentials have been correlated to their calculated energy levels for LUMO and HOMO orbitals. Chemically modified electrodes based on these derivatives have been tested in view of heavy metal ions recognition, and their detection limits have been correlated to the calculated values of electron affinity.

2021 ◽  
Vol 17 ◽  
Author(s):  
Sukriye Nihan Karuk Elmas ◽  
Duygu Aydin ◽  
Tahir Savran ◽  
Eray Caliskan ◽  
Kenan Koran ◽  
...  

Background: The traditional methods for the detection and quantification of Cu2+ and Fe3+ heavy metal ions, are usually troublesome in terms of high–cost, non–portable, time–consuming, specialized personnel and complicated tools, so their applications in practical analyses is limited. Therefore, the development of cheap, fast and simple–use techniques/instruments with high sensitivity/selectivity for the detection of heavy metal ions are highly demanded and studied. Methods: In this study, a fluorene–based fluorescent ''turn–off'' sensor, methyl 2–(2–((((9H–fluoren–9–yl)methoxy)carbonyl)amino)–3– phenylpropanamido) acetate (probe FLPG) was synthesized via one–pot reaction and characterized by 1H–NMR, 13C–APT–NMR, HETCOR, ATR–FTIR and elemental analysis in detailed. All emission spectral studies of the probe FLPG have been performed in CH3CN/HEPES (9/1, v/v, pH=7.4) media at rt. The quantum (Φ) yield of probe FLPG decreased considerably in the presence of Cu2+ and Fe3+. The theoretical computation of probe FLPG and its complexes were also performed using density functional theory (DFT). Furthermore, bio–imaging experiments of the probe FLPG was successfully carried out for Cu2+ and Fe3+ monitoring in living–cells. Results: The probe FLPG could sense Cu2+ and Fe3+ with high selectivity and sensitivity, and quantitative correlations (R2>0.9000) between the Cu2+/Fe3+ concentrations (0.0−10.0 equiv). The limits of detection for Cu2+ and Fe3+ were found as 25.07 nM and 37.80 nM, respectively. The fluorescence quenching in the sensor is managed by ligand–to–metal charge transfer (LMCT) mechanism. Job’s plot was used to determine the binding stoichiometry (1:2) of the probe FLPG towards Cu2+ and Fe3+. The binding constants with strongly interacting Cu2+ and Fe3+ were determined as 4.56×108 M-2 and 2.02×1010 M-2, respectively, via the fluorescence titration experiments. The outcomes of computational study supported the fluorescence data. Morover, the practical application of the probe FLPG was successfully performed for living–cells. Conclusion: This simple chemosensor system offers a highly selective and sensitive sensing platform for the routine detection of Cu2+ and Fe3+, and it keeps away from the usage of costly and sophisticated analysis systems.


Author(s):  
Thifany Justo Santos ◽  
Juliana Paggiaro ◽  
Helhe Daiany Cabral Silva Pimentel ◽  
Anna Karla dos Santos Pereira ◽  
Grasiele Soares Cavallini ◽  
...  

2020 ◽  
Vol 312 ◽  
pp. 113475 ◽  
Author(s):  
Rupa Chakraborty ◽  
Anupama Asthana ◽  
Ajaya Kumar Singh ◽  
Sushma Yadav ◽  
Md. Abu Bin Hasan Susan ◽  
...  

2020 ◽  
Vol 34 (32) ◽  
pp. 2050368
Author(s):  
Z. Zhu ◽  
L. An ◽  
T. Chen ◽  
X. Jia

In order to explore new ways to detect and remove heavy metal ions from industrial wastewater, the first-principles method based on density functional theory has been used to investigate the performance of carbon nanotubes (CNTs) in adsorbing divalent heavy metal ions which include Zn[Formula: see text], Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text]. Results show that the adsorption of Zn[Formula: see text] on CNTs is weak and only physical adsorption forms between them. However, for Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text], the final adsorption distance with CNTs is greatly decreased, and the adsorption energy and charge transfer amount with CNTs are significantly increased. In addition, the charge density of Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text] overlaps effectively with that of CNTs. These indicate the formation of strong chemisorption between these ions and CNTs. Therefore, CNTs could be used as a sensing material to detect and remove Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text] from wastewater. The research provides theoretical guidance for the application of CNTs in heavy metal ions treatment.


2009 ◽  
Vol 28 (2) ◽  
pp. 158-164 ◽  
Author(s):  
Hyeon-Yong Lee ◽  
Choong Jeon ◽  
Kyoung-Jae Lim ◽  
Ki-Chan Hong ◽  
Jung-Eun Lim ◽  
...  

Author(s):  
Oluwafemi Ogunlalu ◽  
Ifeoluwa Peter Oyekunle ◽  
Kingsley O. Iwuozor ◽  
Abiodun Daniel Aderibigbe ◽  
Ebuka Chizitere Emenike

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