Complex formation of N-donor ligands with group 11 monovalent ions

Bernardo, Plinio Dí; Melchior, Andrea; Portanova, Roberto; Tolazzi, Marilena; Zanonato, Pier Luigi

doi:10.1016/j.ccr.2007.12.007

Cited by 45 publications

(40 citation statements)

References 155 publications

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“…In order to further judge the competitive relationship among those three atoms, dissociation constant were investigated, where pK a is 10.84 -10.98, 10.65 -10.66 and 15.5 -15.9 for diethylamine, ethylamine and ethanol. [36][37][38] Combining with the aforementioned results, it is desired to see that 4N and 7N should be obtained higher reactivity than 1O atom under our IP condition at pH around 11.0. Therefore, the "Ar-CON(R 1 )R 2 " unit is instantaneously generated at the 4N site once the aminesaturated film is covered by the organic TMC solution.…”

Section: Quantum Chemistry Studymentioning

confidence: 99%

Enhanced surface hydrophilicity of thin-film composite membranes for nanofiltration: an experimental and DFT study

Zhang

et al. 2015

Phys. Chem. Chem. Phys.

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In the current study, thin-film composite (TFC) nanofiltration membranes desirable for water softening were successfully developed through interfacial polymerization using N-(2-hydroxyethyl)ethylenediamine (HEDA) as the amine monomer in the aqueous phase. The hydrophilicity of the membrane surface was greatly enhanced with the introduction of the residual hydroxyl groups during the fabrication process. The TFC membranes possessed a permeate flux of 15.8 L m(-2) h(-1) under 0.6 MPa, with a rejection of 85.9%, 73.8%, and 99.8% for Na2SO4, MgSO4 and Congo red, respectively. The interplays of the solvent, solute and polymer matrix on the separation performance were investigated by means of the solubility parameter study. Moreover, density functional theory was employed to calculate the Fukui function by the Hirshfeld charge, which gave the global and local softness values to predict the reactivity of the atomic sites in the HEDA molecule. The findings of this study support the possible forming mechanism of the barrier layer for the first time. The TFC membrane was found to be stable and displayed good separation ability over a week-long filtration process. The combined results of this work suggest that these HEDA/TMC TFC nanofiltration membranes are promising candidates for various applications, such as desalination and dye removal from wastewater.

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Section: Quantum Chemistry Studymentioning

confidence: 99%

Enhanced surface hydrophilicity of thin-film composite membranes for nanofiltration: an experimental and DFT study

Zhang

et al. 2015

Phys. Chem. Chem. Phys.

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“…The phenomenon of the complexation of organic molecules (or ligands, L), with metal ions (M) in solution is widely used in analytical chemistry, biology, electrochemistry, solvent extraction, environmental speciation and medicine . Chemoinformatics models able to predict quantitatively (stability constant of the metal‐ligand complexes, separation coefficient, etc.)…”

Section: Introductionmentioning

confidence: 99%

Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling

Solov'ev

Tsivadze

Marcou

et al. 2019

Molecular Informatics

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Here, we report two‐class classification models for organic molecules (“ligands”) able to bind various metal cations in water. The modeling was performed on 30 data sets, each corresponding to a particular metal, using the Naïve Bayes method and the ISIDA fragment descriptors. The ligands were classified on weak and strong binders according to threshold of the logarithm of the stability constant of the 1 : 1 (metal : ligand) complexes. The “consensus models” consisted each of 50 best individual models demonstrated a good predictive performance in 5‐fold cross validation: the balanced accuracy (BA) varies from 0.965 (Yb3+) to 0.767 (Mg2+). The best predictions (BA>0.90) were obtained for the binders of rare‐earth metals (Yb3+, Tm3+, Er3+, Lu3+, Ho3+, Gd3+ and Dy3+) and Pb2+. For 17 small external test sets of new ligands, BA varies from 0.800 to 1. The impact of variables selection on the predictive performance of the models is discussed.

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“…This computational approach has been successfully employed to obtain reliable structural and thermochemical data for metal complex formation in the gas phase and aqueous solution. [24][25][26][27][28][29][30][31][32][33][34] The combined results from the thermodynamic studies and DFT calculations are used to propose a relationship between the stability in solution of the [M(PTA) 4 ][X] compounds (X = BF 4 − , PF 6 − , Fig. 1) and their cytotoxic activity.…”

Section: Introductionmentioning

confidence: 99%

Cu(i) and Ag(i) complex formation with the hydrophilic phosphine 1,3,5-triaza-7-phosphadamantane in different ionic media. How to estimate the effect of a complexing medium

et al. 2017

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Complex formation of N-donor ligands with group 11 monovalent ions

Cited by 45 publications

References 155 publications

Enhanced surface hydrophilicity of thin-film composite membranes for nanofiltration: an experimental and DFT study

Enhanced surface hydrophilicity of thin-film composite membranes for nanofiltration: an experimental and DFT study

Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling

Cu(i) and Ag(i) complex formation with the hydrophilic phosphine 1,3,5-triaza-7-phosphadamantane in different ionic media. How to estimate the effect of a complexing medium

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