scholarly journals Design of Extractants for F-Block Elements in a Series of (2-(Diphenylphosphoryl)methoxyphenyl)diphenylphosphine Oxide Derivatives: Synthesis, Quantum-Chemical, and Extraction Studies

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2217
Author(s):  
Alfiya Safiulina ◽  
Nataliya Borisova ◽  
Mikhail Grigoriev ◽  
Dmitriy Baulin ◽  
Vladimir Baulin ◽  
...  
Keyword(s):  
Nitric Acid ◽  
Phosphine Oxide ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
Diphenylphosphine Oxide ◽  
Acid Media ◽  
X Ray ◽  
Processing Wastes ◽  
Chemical Modelling ◽  
Different Origin

With the aim to find new efficient extractants for recovery of f-block elements from processing wastes of different origin, we have compared a series of phosphoryl-containing podands, including (2-(diphenylphosphorylmethoxy)phenyl)diphenylphosphine oxide 1 and its analogues 5–7, where the ArP(O)Ph2 group of phosphine oxide type is replaced by phosphonic fragments. Quantum-chemical modelling of the structures of phosphoryl-containing podands 1 and 5–7 has been performed, which was later confirmed by the data of X-ray diffraction. The features of extraction of nitric acid, as well as U(VI), Th(IV), Nd(III), and Ho(III) with compounds 1 and 5–7 from nitric acid media into 1,2-dichloroethane have been studied. The compositions of extracted complexes have been determined.

scholarly journals Synthesis of Bis(Carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 (n = 0, 1) and Attempt of Synthesis of Gadolinium Bis(Dicarbollide)

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1321
Author(s):  
Yasunobu Asawa ◽  
Aleksandra V. Arsent’eva ◽  
Sergey A. Anufriev ◽  
Alexei A. Anisimov ◽  
Kyrill Yu. Suponitsky ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
Stable Conformation ◽  
Acyl Chlorides ◽  
X Ray ◽  
Cesium Fluoride ◽  
The Stability

Bis(carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 (n = 0, 1) were prepared by the reactions of the corresponding carboranyl acyl chlorides with ethylenediamine. Crystal molecular structure of 1,1′-μ-(CH2NH(O)C-1,2-C2B10H11)2 was determined by single crystal X-ray diffraction. Treatment of bis(carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 with ammonium or cesium fluoride results in partial deboronation of the ortho-carborane cages to the nido-carborane ones with formation of [7,7′(8′)-μ-(CH2NH(O)C(CH2)n-7,8-C2B9H11)2]2−. The attempted reaction of [7,7′(8′)-μ-(CH2NH(O)CCH2-7,8-C2B9H11)2]2− with GdCl3 in 1,2-dimethoxy- ethane did not give the expected metallacarborane. The stability of different conformations of Gd-containing metallacarboranes has been estimated by quantum-chemical calculations using [3,3-μ-DME-3,3′-Gd(1,2-C2B9H11)2]− as a model. It was found that in the most stable conformation the CH groups of the dicarbollide ligands are in anti,anti-orientation with respect to the DME ligand, while any rotation of the dicarbollide ligand reduces the stability of the system. This makes it possible to rationalize the design of carborane ligands for the synthesis of gadolinium metallacarboranes on their base.

On tungstates of divalent cations (III) – Pb5O2[WO6]

2020 ◽  
Vol 235 (8-9) ◽  
pp. 311-317
Author(s):  
Stephan G. Jantz ◽  
Florian Pielnhofer ◽  
Henning A. Höppe
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Divalent Cations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
First Results ◽  
Electrostatic Calculations

Abstract${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction ($P{2}_{1}/n$, $a=7.4379\left(2\right)$ Å, $b=12.1115\left(4\right)$ Å, $c=10.6171\left(3\right)$ Å, $\beta =90.6847\left(8\right)$°, $Z=4$, ${R}_{\text{int}}=0.038$, ${R}_{1}=0.020$, $\omega {R}_{2}=0.029$, 4188 data, 128 param.) and is isotypic with ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{Te}}_{6}\right]$. ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ comprises a layered structure built up by non-condensed [WO6]${}^{6-}$ octahedra and ${\left[{\text{O}}_{4}{\text{Pb}}_{10}\right]}^{12+}$ oligomers. The compound was characterised by spectroscopic measurements (Infrared (IR), Raman and Ultraviolet–visible (UV/Vis) spectra) as well as quantum chemical and electrostatic calculations (density functional theory (DFT), MAPLE) yielding a band gap of 2.9 eV fitting well with the optical one of 2.8 eV. An estimation of the refractive index based on the Gladstone-Dale relationship yielded $n\approx 2.31$. Furthermore first results of the thermal analysis are presented.

X-ray diffraction and quantum-chemical study of 3-(1,3-dioxolan-2-yl)-4,6-dinitrobenzo[d]isoxazole

2003 ◽  
Vol 52 (10) ◽  
pp. 2095-2099 ◽  
Author(s):  
A. A. Korlyukov ◽  
A. M. Starosotnikov ◽  
K. A. Lyssenko ◽  
S. A. Shevelev ◽  
M. Yu. Antipin
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Hydrogen bonding in melamine compounds of amino acids

2014 ◽  
Vol 70 (a1) ◽  
pp. C534-C534
Author(s):  
Nasreddine Ghouari ◽  
Nourreedine Benali-Cherif
Keyword(s):  
Amino Acids ◽  
Hydrogen Bonding ◽  
Nitric Acid ◽  
Organic Cation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hybrid Compounds ◽  
Amino Butyric Acid ◽  
3D Network ◽  
Bonding Electron

The theme of this work is part of the study of intermolecular interactions that hold the crystal structures of hybrid compounds based sulphuric acid, nitric acid, Melamine, Diethylamine, L-(+) - glutamic acid, DL-2-amino butyric acid. The aim of this work is to enlarge our laboratory researches [1-3] and methods in synthesis of new hybrid compounds consisting in organic cation(s) and mineral anion(s). We have obtained single crystals of a few samples after several trials and we plan to synthesize and characterize these crystals by X-ray diffraction, FTIR and Raman. The crystals structures allow us to study the 3D network hydrogen bonding, electron density and collect several other informations useful in FTIR and Raman studies of these hybrid compounds.

Synthesis, characterization, and theoretical analysis of a plutonyl phosphine oxide complex

2021 ◽  
Author(s):  
Cory James Windorff ◽  
María Joaquina Beltrán Leiva ◽  
Thomas E. Albrecht-Schmitt ◽  
Zhuanling Bai ◽  
Cristian Celis-Barros ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Single Crystal ◽  
Phosphine Oxide ◽  
X Ray Diffraction ◽  
X Ray

The synthesis of trans-PuO2Cl2(OPcy3)2, 1-Pu, has been carried out and confirmed by single crystal X-ray diffraction along with UV-vis-NIR, and 31P NMR spectroscopies. Theoretical analysis finds that despite a higher...

scholarly journals Study on the Catalytic Effect of Nitric Acid Activated Myanmar Natural Clay for the Degradation of Plastic Wastes

2018 ◽  
Vol 3 (8) ◽  
pp. 56
Author(s):  
Amie Thant ◽  
Chaw Su Su Hmwe
Keyword(s):  
Nitric Acid ◽  
Catalyst Support ◽  
Natural Clay ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fourier Transformed Infrared Spectroscopy ◽  
Physico Chemical ◽  
Plastic Wastes ◽  
Pyrolytic Oil ◽  
Liquid Yield

In this study, the performance of different acid treated Myanmar Natural Clay (Mabisian) was conducted the pyrolysis of mixed plastic wastes, 40% high density polyethylene, 30% polypropylene, 25% low density polyethylene and 5% polystyrene. Mabisian clay was refluxed with different concentration of nitric acid (2M, 4M, 6M, 8M, 10M, 12M and 14M)  at 100ºC for 3hrs followed by calcination at 500ºC for 1hr. The physico-chemical characteristics of resulted leached clay were studied by X-Ray Fluoresence spectroscopy (XRF), X-Ray Diffraction (XRD) and Fourier Transformed Infrared Spectroscopy (FTIR). The pyrolytic oil was characterized by Gas Chromatography – mass spectopy (GC-MS). XRF and FTIR studies indicated that acid treatment under reflux condition lead to the removal of octahedral Al3+ cations along with other impurities.  The chemical treatment increased the Si/Al ratio.  The maximum liquid yield (75%) was obtained at 12 M nitric acid, 3hr reaction time and 100 º C reaction temperatures. In addition, the percent peak area of gasoline range hydrocarbon was obtained 55.6% at optimum condition. Thus, the treated clay can be used as promising as catalyst support.

scholarly journals Research of Polymetallic Sulfide Industrial Waste Nitric Acid Treatment

2017 ◽  
Vol 2 (2) ◽  
pp. 174
Author(s):  
Rogozhnikov D.A. ◽  
Dizer O.A. ◽  
Shoppert A.A.
Keyword(s):  
Nitric Acid ◽  
Industrial Waste ◽  
Mutual Influence ◽  
Acid Leaching ◽  
Raw Material ◽  
X Ray Diffraction ◽  
Mathematical Methods ◽  
X Ray ◽  
Nitric Acid Leaching ◽  
Kinetic Features

<p>Thermodynamic and kinetic features studies of polymetallic sulfide industrial waste nitric acid leaching were carried out. Elemental and phase composition of investigated raw material were studied with X-ray diffraction and electron microscopy methods. Calculations of the Gibbs energy change for the likely reactions of sulfide minerals with nitric acid were performed. In order to determine the most probable conditions of the sulfide industrial waste leaching in nitric acid, as well as the mutual influence of the produced pulp components on the performance of the process, the kinetics evaluation of multicomponent sulfide industrial waste in a nitric medium was studied using mathematical methods.</p>

scholarly journals Synthesis of the first nickel borate nitrate K7Ni[B18O24(OH)9](NO3)6· (H3BO3)

2019 ◽  
Vol 74 (10) ◽  
pp. 757-764
Author(s):  
Michael Zoller ◽  
Klaus Wurst ◽  
Hubert Huppertz
Keyword(s):  
Stainless Steel ◽  
Nitric Acid ◽  
Hydrothermal Synthesis ◽  
Boric Acid ◽  
Diffraction Data ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Nickel ◽  
Nitrate Anions

AbstractThe novel potassium nickel borate nitrate K7Ni[B18O24(OH)9](NO3)6 ·(H3BO3) was obtained from a simple hydrothermal synthesis in a stainless-steel autoclave at T = 513 K starting with nickel dichloride hexahydrate, and boric and nitric acid with the pH adjusted to 8 by KOH. Single-crystal X-ray diffraction data provided the basis for the structure analysis and refinement. The compound crystallizes in the trigonal space group R3̅ (no. 148) with the lattice parameters a = 1222.29(8) and c = 5478.4(4) pm. Generally, K7Ni[B18O24(OH)9](NO3)6 ·(H3BO3) is comprised of nitrate layers and complex nickel borate layers surrounded by boric acid, nitrate anions, and potassium cations.

scholarly journals Two New Oxindole Alkaloid Glycosides from the Leaves of Nauclea officinalis

2015 ◽  
Vol 10 (12) ◽  
pp. 1934578X1501001
Author(s):  
Long Fan ◽  
Xiao-Jun Huang ◽  
Chun-Lin Fan ◽  
Guo-Qiang Li ◽  
Zhen-Long Wu ◽  
...  
Keyword(s):  
Acid Hydrolysis ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
X Ray ◽  
Oxazine Ring

Two new oxindole alkaloid glycosides, nauclealomide A and (3 S,7 R)-javaniside, were isolated from the leaves of Nauclea officinalis. Their structures and absolute configurations were elucidated by means of NMR, HRESIMS, X-ray diffraction, acid hydrolysis and quantum chemical CD calculation. Nauclealomide A is a novel monoterpenoid oxindole alkaloid possessing a rare tetrahydro-2 H–1,3-oxazine ring.

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