Theoretical Study and Experimental Analysis on 2-(1-Ethyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-2-oxoacetic Acid (3) Using the DFT Approach

Halim, Shimaa Abdel

doi:10.1007/s10953-018-0713-4

Cited by 2 publications

(1 citation statement)

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“…In truth, moving forward with the study's stated objectives is mostly necessitated by the need to better understand the binding activity by which the metal ion is caught by the activated binding sites of the implicated chelator. The ambiguities that surround the chelation process are hoped to be clarified by theoretical calculations using reliable and well-known binding models (Halim 2018;Liu et al, 2014). While establishing the chemical interaction between the two the metal ion and the chelator ( Bik'el'e et l.,2015;Boukli-Hacene et a., 2016).…”

Section: Study Significancementioning

confidence: 99%

CORRELATING EXPERIMENTAL RESULT WITH THEORETICAL CALCULATIONS ON: EFFECTS OF SUBSTITUENTS ON EXTRACTION EFFICIENCY OF NAPHTHALENE BASED CHELATES (MONO- AND DI-SUBSTITUTED) FOR Hg(II), Cd(II), AND Pb(II) DIVALENT IONS

Esmaeel RABABAH,

Saleh Mohammed ALSOUYIHIL

2023

MINAR Journal

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Three of the most dangerous and toxic metal ions—Hg(II), Cd(II), and Pb—were chelated using the naphthalene derivatives (NPC, NPM, NPS, DNP, DMS, and NPH) in this study (II). By calculating the percent extraction for each individual interaction between the provided chelates and each of the stated ions, the effectiveness in capturing (extracting) for the three metal ions was assessed. DNP has an excellent extractor for the three metal ions (77. 2, 31.58, 42.0% percent extraction for Hg, Cd, and Pb, respectively); NPM has a good extractor for Hg ions in particular; however, NPS has a poor extractor for all three ions (23.634.6% 11.706% 1 6.204.5% for Hg, Cd, and Pb, respectively. The structure of the chelate, the structure of the compound formed, the type and number of substituents present on the chelator, which are important in determining stability, the type and number of donor atoms within the chelate were found as parameters by which the extraction efficiency was found to be dependent (oxygen is better as a donor atom than nitrogen) and This affects the charge density distribution on the surface of the chelate on how well it binds to metal ions as well as other chelating properties, such as chelate shape, linearity, and stability.This conclusion was reached following the execution of theoretical computations. APT-Charge density on donor atoms suggests that increasing the charge density on the donor atom is crucial for improving the efficiency of the extraction. DNP chelate is one example which shows good extraction efficiency for all of the three ions

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Section: Study Significancementioning

confidence: 99%