scholarly journals Characterization of Palladium Chelates and Their Interactions with Z-N'-(Benzo(d)Thiazol-2-yl)-N,N-Dimethylformimidamide using the Spectrophotometric and Computational Methods

2019 ◽  
Vol 35 (2) ◽  
pp. 626-636
Author(s):  
Amr Lotfy Saber ◽  
Wael Abd-Allah Zordok ◽  
Ahmed Alharbi ◽  
Abdu Subaihi
Keyword(s):  
Density Functional ◽  
Limit Of Detection ◽  
Chelating Agent ◽  
Current Method ◽  
Functional Theory ◽  
Ion Density ◽  
Colored Complex ◽  
Universal Buffer ◽  
The Impact

A rapid, selective and sensitive method for the quantification of Pd (II) using spectrophotometric technique associated with Z-N'-(benzo(d) thiazol-2-yl)-N,N-dimethylformimidamide BTDF as new chelating agent is described. Yellow colored complex of Pd (II) with BTDF is formed in Britton-Robinson universal buffer of pH 9 and extracted with chloroform. The formed complex clearly illustrate an absorption at ∼384 nm and follw Beer’s law in the range of concentration between 0.5–18.0 µg ml−1 of Pd (II) with absorbance of 3.62 × 104 L mol-1 cm-1 and limit of detection(LOD) of Pd (II) 0.07 µg ml−1. The effects of different experimental parameters have been established by study the optimum conditions for the extraction and quantification of palladium ion. Density functional theory (DFT) havealso been employed to computethe influence of the cation on theoretical parameters of Pd2+ complexes. The effect of donating centers was investigated theoretically which prove that Pd2+ favor coordinated with two molecules of Z-N'-(benzo(d)thiazol-2-yl)-N,N-dimethylformimidamide through two nitrogen atoms.The performance of the examined method was estimated to detect the impact of current method over the presented methods in the literature without interference effect of cations and anions. The examined method has successfully demonstrated the quantification of Pd(II) in natural and spiked water samples.

scholarly journals An Evaluation of the Impact of the Amount of Potassium Hydroxide on the Porous Structure Development of Activated Carbons

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2045
Author(s):  
Mirosław Kwiatkowski ◽  
Elżbieta Broniek ◽  
Vanessa Fierro ◽  
Alain Celzard
Keyword(s):  
Density Functional Theory ◽  
Porous Structure ◽  
Potassium Hydroxide ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Appropriate Technology ◽  
Functional Theory ◽  
Homogeneous Surface ◽  
The Impact

This paper presents the results of an evaluation of the impact of the amount of potassium hydroxide on the obtained porous structure of the activated carbons derived from the shells of pistachios, hazelnuts, and pecans by carbonization and subsequent chemical activation with potassium hydroxide by different adsorption methods: Brunauer–Emmett–Teller, Dubinin–Raduskevich, the new numerical clustering-based adsorption analysis, Quenched Solid Density Functional Theory, and 2D-Non-linear Density Functional Theory for Heterogeneous Surfaces, applied to nitrogen adsorption isotherms at −196 °C. Based on the conducted research, a significant potential for the production of activated carbons from waste materials, such as nut shells, has been demonstrated. All the activated carbons obtained in the present study at the activator/char mass ratio R = 4 exhibited the most developed porous structure, and thus very good adsorption properties. However, activated carbons obtained from pecan shells deserve special attention, as they were characterized by the most homogeneous surface among all the samples analyzed, i.e., by a very desirable feature in most adsorption processes. The paper demonstrates the necessity of using different methods to analyze the porous structure of activated carbons in order to obtain a complete picture of the studied texture. This is because only a full spectrum of information allows for correctly selecting the appropriate technology and conditions for the production of activated carbons dedicated to specific industrial applications. As shown in this work, relying only on the simplest methods of adsorption isotherm analysis can lead to erroneous conclusions due to lack of complete information on the analyzed porous structure. This work thus also explains how and why the usual characterizations of the porous structure of activated carbons derived from lignocellulosic biomass should not be taken at face value. On the contrary, it is advisable to cross reference several models to get a precise idea of the adsorbent properties of these materials, and therefore to propose the most suitable production technology, as well as the conditions of the preparation process.

scholarly journals Structural and computational investigation of an imine-based propeller-shaped macrocyclic cage

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Sriram Srinivasa Raghvan ◽  
Suresh Madhu ◽  
Velmurugan Devadasan ◽  
Gunasekaran Krishnasamy
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Strain Tensor ◽  
Strong Interactions ◽  
Soft Condensed Matter ◽  
Functional Theory ◽  
Self Assembling ◽  
Phenyl Rings ◽  
Crystal Volume

AbstractIn this study, we present the synthesis, spectroscopic and structural characterization of self-assembling gem-dimethyl imine based molecular cage (IMC). Self-assembling macrocycles and cages have well-defined cavities and have extensive functionalities ranging from energy storage, liquid crystals, and catalysts to water splitting photo absorber. IMC has large voids i.e., 25% of the total crystal volume thus could accommodate wide substrates. The synthesized imine-based molecular cages are stabilized by coaxial π bonded networks and long-range periodic van der Waal and non-bonded contacts as observed from the crystal structure. IMC also has typical properties of soft condensed matter materials, hence theoretical prediction of stress and strain tensor along with thermophysical properties were computed on crystal system and were found to be stable. Molecular dynamics revealed IMC is stabilized by, strong interactions between the interstitial phenyl rings. Density functional theory (DFT) based physicochemical properties were evaluated and has band gap of around 2.38ev (520 nm) similar to various photocatalytic band gap materials.

scholarly journals Metal-Rich Metallaboranes: Synthesis, Structures and Bonding of Bi- and Trimetallic Open-Faced Cobaltaboranes

Inorganics ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 28
Author(s):  
Kriti Pathak ◽  
Chandan Nandi ◽  
Jean-François Halet ◽  
Sundargopal Ghosh
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Room Temperature ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cluster 2 ◽  
Cobalt Center

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the reaction of [Cp*CoCl]2 with [LiBH4·THF] and subsequent photolysis with excess [BH3·THF] (THF = tetrahydrofuran) at room temperature afforded the 11-vertex tricobaltaborane nido-[(Cp*Co)3B8H10] (1, Cp* = η5-C5Me5). The reaction of Li[BH2S3] with the dicobaltaoctaborane(12) [(Cp*Co)2B6H10] yielded the 10-vertex nido-2,4-[(Cp*Co)2B8H12] cluster (2), extending the library of dicobaltadecaborane(14) analogues. Although cluster 1 adopts a classical 11-vertex-nido-geometry with one cobalt center and four boron atoms forming the open pentagonal face, it disobeys the Polyhedral Skeletal Electron Pair Theory (PSEPT). Compound 2 adopts a perfectly symmetrical 10-vertex-nido framework with a plane of symmetry bisecting the basal boron plane resulting in two {CoB3} units bridged at the base by two boron atoms and possesses the expected electron count. Both compounds were characterized in solution by multinuclear NMR and IR spectroscopies and by mass spectrometry. Single-crystal X-ray diffraction analyses confirmed the structures of the compounds. Additionally, density functional theory (DFT) calculations were performed in order to study and interpret the nature of bonding and electronic structures of these complexes.

scholarly journals Synthesis and Characterization of the Germathioacid Chloride Coordinated by an N-Heterocyclic Carbene §

Inorganics ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 76 ◽  
Author(s):  
Yasunobu Egawa ◽  
Chihiro Fukumoto ◽  
Koichiro Mikami ◽  
Nobuhiro Takeda ◽  
Masafumi Unno
Keyword(s):  
Carboxylic Acid ◽  
Density Functional ◽  
Dft Calculation ◽  
Acid Chlorides ◽  
Carboxylic Acid Chloride ◽  
Functional Theory ◽  
Nitrogen Ligands ◽  
Bond Property ◽  
Nitrogen Bonds

Carboxylic acid chlorides are useful substrates in organic chemistry. Many germanium analogues of carboxylic acid chloride have been synthesized so far. Nevertheless, all of the reported germathioacid chlorides use bidentate nitrogen ligands and contain germanium-nitrogen bonds. Our group synthesized germathioacid chloride, Ge(S)Cl{C6H3-2,6-Tip2}(Im-i-Pr2Me2), using N-heterocyclic carbene (Im-i-Pr2Me2). As a result of density functional theory (DFT) calculation, it was found that electrons are localized on sulfur, and the germanium-sulfur bond is a single bond with a slight double bond property.

Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII= Ce and Eu)

2015 ◽  
Vol 71 (2) ◽  
pp. 176-185 ◽  
Author(s):  
Khodayar Gholivand ◽  
Foroogh Molaei ◽  
Mahdieh Hosseini
Keyword(s):  
Lanthanide Complexes ◽  
Density Functional ◽  
Spectroscopic Characterization ◽  
Crystalline Lattice ◽  
Ligand Interaction ◽  
Functional Theory ◽  
X Ray Crystallography ◽  
Isoxazole Derivative ◽  
Characterization Study

In this study, the synthesis and spectroscopic characterization of new phosphoramides based on 3-amino-5-methylisoxazole with the formulaR2P(O)[NH–C4H4NO],R= C6H5O (1), C6H5(2),RP(O)[NH—C4H4NO]2,R= C6H5O (3), CH3—C6H4O (4), C6H5NH (5), (C6H5)ClP(O)[NH–C4H4NO] (6) and two lanthanide complexes [Ln(2)2(NO3)3(EtOH)]·EtOH, LnIII= Ce (7) and Eu (8), have been reported. The structural study of (3) shows the presence of two conformers (crystallographically independent molecules) in the crystalline lattice, caused by different orientations of the phenyl and isoxazole rings. For (3), the intermolecular interactions have been studied by Hirshfeld surface analysis and fingerprint plots. Furthermore, the electronic and energy aspects of hydrogen bonds between molecules of (3) have been explored by density functional theory (DFT) calculations. X-ray crystallography of complexes (7) and (8) reveals that two phosphoramide ligands take part in coordination to the metal, one as monodentate from Ophosphoryl, and the other one as chelate through Ophosphoryland Nring. The complexes are also composed of two conformers in the solid-state structure. Quantum theory of atoms in molecules (QTAIM) analysis discloses the electrostatic nature of the Ln–ligand interaction.

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